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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-728e0d60/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-728e0d60/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 2 Temperature: 0.900000 Total energy: -302.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.645510 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.798 local terms energy: -168.369482 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -28.047 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -263.414209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.414209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.414209 (E_RNA) where: Base-Base interactions energy: -102.258 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.235 local terms energy: -160.921826 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -20.841 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -262.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513560 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.404 local terms energy: -144.426046 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -239.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.911894 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.013 local terms energy: -151.308442 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -218.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603207 (E_RNA) where: Base-Base interactions energy: -91.464 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.297 local terms energy: -126.841946 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -224.204040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.204040 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -60.641 Base-Backbone interact. energy: -2.051 local terms energy: -131.426149 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -1.828 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -215.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.549697 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -217.411148 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -24.640 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -215.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586939 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -217.448390 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -24.640 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: 2 Temperature: 1.300000 Total energy: -215.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586939 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -217.448390 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -214.588900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588900 (E_RNA) where: Base-Base interactions energy: 0.561 where: short stacking energy: 0.561 Base-Backbone interact. energy: -0.000 local terms energy: -215.149898 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -383.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.123213 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -100.224 Base-Backbone interact. energy: 2.967 local terms energy: -152.768827 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -24.767 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -314.678099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.678099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678099 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -102.620 Base-Backbone interact. energy: 0.819 local terms energy: -127.464678 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -20.321 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -251.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088034 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.398 local terms energy: -156.368243 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.850 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -269.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508330 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.078 local terms energy: -145.674513 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -20.005 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -222.321309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321309 (E_RNA) where: Base-Base interactions energy: -91.760 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.828 local terms energy: -129.733257 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -199.989614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.989614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.989614 (E_RNA) where: Base-Base interactions energy: -74.299 where: short stacking energy: -64.757 Base-Backbone interact. energy: -1.376 local terms energy: -124.314440 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.509 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -204.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.361431 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -59.450 Base-Backbone interact. energy: -0.739 local terms energy: -116.783650 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -174.162964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.162964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.162964 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.820 local terms energy: -116.133411 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -182.009841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.009841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009841 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -42.715 Base-Backbone interact. energy: -1.666 local terms energy: -96.899397 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: 8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -166.601951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.601951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.601951 (E_RNA) where: Base-Base interactions energy: -63.291 where: short stacking energy: -46.268 Base-Backbone interact. energy: 0.337 local terms energy: -103.648115 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -0.520 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: 4 Temperature: 0.900000 Total energy: -420.878664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.878664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.878664 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.818 local terms energy: -158.242229 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -354.962839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.962839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.962839 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -92.829 Base-Backbone interact. energy: 1.133 local terms energy: -143.833591 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -263.251308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.251308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.251308 (E_RNA) where: Base-Base interactions energy: -123.481 where: short stacking energy: -92.766 Base-Backbone interact. energy: -0.502 local terms energy: -139.268231 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -267.802434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802434 (E_RNA) where: Base-Base interactions energy: -124.496 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.683 local terms energy: -142.622669 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -211.109945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109945 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.952 local terms energy: -127.917291 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -26.474 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -200.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.281484 (E_RNA) where: Base-Base interactions energy: -94.715 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.218 local terms energy: -105.348604 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -2.067 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -197.784172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.784172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.784172 (E_RNA) where: Base-Base interactions energy: -75.694 where: short stacking energy: -40.609 Base-Backbone interact. energy: -0.718 local terms energy: -121.371940 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -231.760411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.760411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760411 (E_RNA) where: Base-Base interactions energy: -112.298 where: short stacking energy: -50.912 Base-Backbone interact. energy: 0.028 local terms energy: -119.490612 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -4.441 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -185.694555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694555 (E_RNA) where: Base-Base interactions energy: -90.157 where: short stacking energy: -55.067 Base-Backbone interact. energy: -1.758 local terms energy: -93.779366 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -161.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998036 (E_RNA) where: Base-Base interactions energy: -55.259 where: short stacking energy: -37.876 Base-Backbone interact. energy: 0.546 local terms energy: -107.284789 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -477.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475016 (E_RNA) where: Base-Base interactions energy: -301.082 where: short stacking energy: -133.877 Base-Backbone interact. energy: -1.082 local terms energy: -175.311103 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -394.966381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.966381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966381 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -116.249 Base-Backbone interact. energy: -1.050 local terms energy: -163.198240 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -237.803494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.803494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.803494 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.494 local terms energy: -145.974511 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -311.877464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.877464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.877464 (E_RNA) where: Base-Base interactions energy: -169.587 where: short stacking energy: -82.762 Base-Backbone interact. energy: -1.730 local terms energy: -140.560779 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -10.197 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -243.877128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.877128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.877128 (E_RNA) where: Base-Base interactions energy: -121.044 where: short stacking energy: -66.051 Base-Backbone interact. energy: -1.404 local terms energy: -121.428884 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -5.108 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -201.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.915450 (E_RNA) where: Base-Base interactions energy: -71.383 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.105 local terms energy: -130.426706 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -8.771 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: 5 Temperature: 1.200000 Total energy: -212.683849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.683849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.683849 (E_RNA) where: Base-Base interactions energy: -98.404 where: short stacking energy: -50.075 Base-Backbone interact. energy: -1.746 local terms energy: -112.534219 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: 3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -182.204810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.204810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.204810 (E_RNA) where: Base-Base interactions energy: -72.156 where: short stacking energy: -71.729 Base-Backbone interact. energy: -0.663 local terms energy: -109.385904 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -195.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952980 (E_RNA) where: Base-Base interactions energy: -97.575 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.316 local terms energy: -98.062779 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -145.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739956 (E_RNA) where: Base-Base interactions energy: -40.332 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.760 local terms energy: -104.647774 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 6.173 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -490.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154279 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.588 local terms energy: -180.516728 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.987384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.987384 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.449 local terms energy: -163.219977 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -290.453821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.453821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.453821 (E_RNA) where: Base-Base interactions energy: -149.358 where: short stacking energy: -85.438 Base-Backbone interact. energy: -2.869 local terms energy: -138.226924 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -237.858276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.858276 (E_RNA) where: Base-Base interactions energy: -90.977 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.500 local terms energy: -146.381480 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -241.703598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703598 (E_RNA) where: Base-Base interactions energy: -128.480 where: short stacking energy: -71.340 Base-Backbone interact. energy: 0.138 local terms energy: -113.361968 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -9.507 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -238.477657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.477657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.477657 (E_RNA) where: Base-Base interactions energy: -90.879 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.903 local terms energy: -146.695436 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -15.090 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -212.207525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207525 (E_RNA) where: Base-Base interactions energy: -94.551 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.437 local terms energy: -117.219720 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -181.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562316 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -53.349 Base-Backbone interact. energy: 0.008 local terms energy: -114.127423 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -6.372 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -153.510315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.510315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510315 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -36.649 Base-Backbone interact. energy: -1.227 local terms energy: -107.601922 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.127 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -174.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.951566 (E_RNA) where: Base-Base interactions energy: -71.868 where: short stacking energy: -42.929 Base-Backbone interact. energy: -0.697 local terms energy: -102.386520 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -484.969711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.969711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969711 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.299 local terms energy: -188.736522 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -435.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791695 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -126.680 Base-Backbone interact. energy: -2.201 local terms energy: -174.569838 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -331.982435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982435 (E_RNA) where: Base-Base interactions energy: -175.258 where: short stacking energy: -102.546 Base-Backbone interact. energy: -1.027 local terms energy: -155.697875 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -16.770 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -262.318049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.318049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.318049 (E_RNA) where: Base-Base interactions energy: -123.810 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.325 local terms energy: -138.183671 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -224.515393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.515393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.515393 (E_RNA) where: Base-Base interactions energy: -89.766 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.323 local terms energy: -134.426750 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -17.089 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -254.289458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.289458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.289458 (E_RNA) where: Base-Base interactions energy: -121.906 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.590 local terms energy: -131.793094 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: 0.175 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -189.589442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589442 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.282 local terms energy: -111.667692 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -180.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.265630 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -55.074 Base-Backbone interact. energy: -1.107 local terms energy: -117.610021 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -170.256101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.256101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.256101 (E_RNA) where: Base-Base interactions energy: -58.401 where: short stacking energy: -44.325 Base-Backbone interact. energy: 2.852 local terms energy: -114.707332 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -152.621775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.621775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.621775 (E_RNA) where: Base-Base interactions energy: -46.966 where: short stacking energy: -42.528 Base-Backbone interact. energy: 4.104 local terms energy: -109.758919 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: 2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.006058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.006058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.006058 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.416 local terms energy: -186.909117 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -429.425880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425880 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.547 local terms energy: -175.844917 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -32.678 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -326.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066483 (E_RNA) where: Base-Base interactions energy: -165.300 where: short stacking energy: -95.353 Base-Backbone interact. energy: -0.441 local terms energy: -160.325963 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -295.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.608662 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -73.239 Base-Backbone interact. energy: -1.671 local terms energy: -131.083888 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -10.795 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -294.099930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.099930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.099930 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.329 local terms energy: -144.693708 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -201.954051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.954051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.954051 (E_RNA) where: Base-Base interactions energy: -77.591 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.521 local terms energy: -123.842400 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -11.465 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -186.229417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.229417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.229417 (E_RNA) where: Base-Base interactions energy: -61.225 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.651 local terms energy: -124.353645 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -176.445085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.445085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.445085 (E_RNA) where: Base-Base interactions energy: -55.840 where: short stacking energy: -49.852 Base-Backbone interact. energy: 1.945 local terms energy: -122.550723 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -0.237 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -176.960819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.960819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.960819 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.415 local terms energy: -88.090240 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 5.627 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -159.579350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.579350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.579350 (E_RNA) where: Base-Base interactions energy: -74.042 where: short stacking energy: -54.868 Base-Backbone interact. energy: -1.007 local terms energy: -84.530542 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.075 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -503.033189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.033189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033189 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.240 local terms energy: -185.303002 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -27.417 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -431.717535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717535 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -118.758 Base-Backbone interact. energy: 0.518 local terms energy: -151.179514 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -27.001 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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -322.119536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.119536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.119536 (E_RNA) where: Base-Base interactions energy: -158.125 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.618 local terms energy: -163.376390 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -26.246 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -317.520876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520876 (E_RNA) where: Base-Base interactions energy: -172.278 where: short stacking energy: -96.806 Base-Backbone interact. energy: -1.154 local terms energy: -144.089487 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -18.707 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -336.968544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.968544 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.622 local terms energy: -146.775521 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -221.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.603962 (E_RNA) where: Base-Base interactions energy: -101.317 where: short stacking energy: -71.992 Base-Backbone interact. energy: -2.436 local terms energy: -117.850999 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -15.199 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -245.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.774287 (E_RNA) where: Base-Base interactions energy: -112.365 where: short stacking energy: -63.626 Base-Backbone interact. energy: -0.798 local terms energy: -132.611633 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -172.218089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.218089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.218089 (E_RNA) where: Base-Base interactions energy: -68.956 where: short stacking energy: -58.724 Base-Backbone interact. energy: 2.479 local terms energy: -105.741727 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -179.085136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.085136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.085136 (E_RNA) where: Base-Base interactions energy: -89.940 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.746 local terms energy: -88.399232 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: 1.720 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -169.290125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.290125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290125 (E_RNA) where: Base-Base interactions energy: -62.819 where: short stacking energy: -56.803 Base-Backbone interact. energy: 2.074 local terms energy: -108.544799 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: 5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -518.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985639 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.911 local terms energy: -184.789519 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -43.007 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -424.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.888557 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.061 local terms energy: -146.708949 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -26.036 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -347.785722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.785722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.785722 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -117.442 Base-Backbone interact. energy: 1.224 local terms energy: -156.617904 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -33.596 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: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -338.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.081883 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.254 local terms energy: -141.400507 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -339.700909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.700909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.700909 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -94.666 Base-Backbone interact. energy: 2.436 local terms energy: -149.358310 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -24.891 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -206.305633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.305633 (E_RNA) where: Base-Base interactions energy: -77.842 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.341 local terms energy: -128.122237 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -5.819 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -242.173249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.173249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.173249 (E_RNA) where: Base-Base interactions energy: -120.363 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.618 local terms energy: -121.191897 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -188.359041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.359041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.359041 (E_RNA) where: Base-Base interactions energy: -59.639 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.709 local terms energy: -128.011652 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -183.272602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272602 (E_RNA) where: Base-Base interactions energy: -69.914 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.258 local terms energy: -113.616789 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: 7.149 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -150.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.348659 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -45.594 Base-Backbone interact. energy: 3.653 local terms energy: -107.037469 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -517.633888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633888 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.445 local terms energy: -186.956682 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -434.303360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.303360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.303360 (E_RNA) where: Base-Base interactions energy: -262.347 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.415 local terms energy: -171.540578 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -34.794 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -338.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.134482 (E_RNA) where: Base-Base interactions energy: -173.280 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.789 local terms energy: -164.065598 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -385.019706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.019706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019706 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.539 local terms energy: -160.572680 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -326.253103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253103 (E_RNA) where: Base-Base interactions energy: -179.132 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.517 local terms energy: -146.603974 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -259.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.881607 (E_RNA) where: Base-Base interactions energy: -129.668 where: short stacking energy: -74.085 Base-Backbone interact. energy: 0.216 local terms energy: -130.430466 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -190.894047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.894047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.894047 (E_RNA) where: Base-Base interactions energy: -74.525 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.851 local terms energy: -115.518119 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -182.484565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.484565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.484565 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.484 local terms energy: -116.830808 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -10.538 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -165.040649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.040649 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -52.112 Base-Backbone interact. energy: -1.405 local terms energy: -104.890151 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.684 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -158.916102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.916102 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -34.673 Base-Backbone interact. energy: 0.255 local terms energy: -102.540234 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -6.247 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.341891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.341891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341891 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.117 local terms energy: -191.515557 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -452.495066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.495066 (E_RNA) where: Base-Base interactions energy: -284.964 where: short stacking energy: -135.830 Base-Backbone interact. energy: -1.418 local terms energy: -166.112670 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -33.530 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -410.118597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.118597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118597 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.852 local terms energy: -162.492169 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -339.659110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.659110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.659110 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -99.591 Base-Backbone interact. energy: -1.572 local terms energy: -141.831812 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -301.926125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.926125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.926125 (E_RNA) where: Base-Base interactions energy: -150.780 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.045 local terms energy: -151.100868 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -284.602026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602026 (E_RNA) where: Base-Base interactions energy: -144.458 where: short stacking energy: -72.741 Base-Backbone interact. energy: -2.249 local terms energy: -137.894210 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -4.068 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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -241.416797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.416797 (E_RNA) where: Base-Base interactions energy: -108.039 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.152 local terms energy: -133.225699 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -186.699747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699747 (E_RNA) where: Base-Base interactions energy: -73.439 where: short stacking energy: -44.591 Base-Backbone interact. energy: 3.693 local terms energy: -116.954001 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: 0.036 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -169.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.384974 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -51.397 Base-Backbone interact. energy: 5.974 local terms energy: -108.985401 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -161.087219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.087219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.087219 (E_RNA) where: Base-Base interactions energy: -51.505 where: short stacking energy: -34.999 Base-Backbone interact. energy: 0.087 local terms energy: -109.669669 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -511.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650378 (E_RNA) where: Base-Base interactions energy: -325.519 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.657 local terms energy: -185.474070 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -43.140 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -447.182975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.182975 (E_RNA) where: Base-Base interactions energy: -279.676 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.647 local terms energy: -166.860179 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -406.328258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.328258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328258 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -123.434 Base-Backbone interact. energy: -1.907 local terms energy: -158.154679 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -377.459424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.459424 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.564 local terms energy: -156.989866 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -26.207 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: 13 Temperature: 1.100000 Total energy: -319.896002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.896002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.896002 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.095 local terms energy: -151.333216 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -302.335989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.335989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.335989 (E_RNA) where: Base-Base interactions energy: -148.833 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.136 local terms energy: -153.367242 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -21.916 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -255.494801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.494801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.494801 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -68.511 Base-Backbone interact. energy: -1.263 local terms energy: -118.529130 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -7.674 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -186.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411605 (E_RNA) where: Base-Base interactions energy: -83.432 where: short stacking energy: -47.939 Base-Backbone interact. energy: 2.767 local terms energy: -105.747533 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -2.767 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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -160.309016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.309016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.309016 (E_RNA) where: Base-Base interactions energy: -50.865 where: short stacking energy: -45.795 Base-Backbone interact. energy: -0.021 local terms energy: -109.422788 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -28.327 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -153.650293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.650293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.650293 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -37.401 Base-Backbone interact. energy: -1.970 local terms energy: -97.644204 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: 2.015 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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -512.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356107 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.087 local terms energy: -181.076027 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -450.467543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.467543 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -133.294 Base-Backbone interact. energy: -0.626 local terms energy: -190.642563 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.025 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -398.499331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.499331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499331 (E_RNA) where: Base-Base interactions energy: -245.456 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.618 local terms energy: -152.425420 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -28.194 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -379.407798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407798 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.737 local terms energy: -149.312319 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -32.211 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: 14 Temperature: 1.100000 Total energy: -332.730115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.730115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.730115 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -96.122 Base-Backbone interact. energy: 1.522 local terms energy: -138.603228 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -273.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384300 (E_RNA) where: Base-Base interactions energy: -132.983 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.059 local terms energy: -140.342117 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -20.941 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -233.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.452993 (E_RNA) where: Base-Base interactions energy: -117.464 where: short stacking energy: -59.654 Base-Backbone interact. energy: -1.166 local terms energy: -114.822831 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -169.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.839009 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.633 local terms energy: -113.111628 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -153.521991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.521991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.521991 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.688 local terms energy: -106.565977 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.234 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -148.894492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.894492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.894492 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -47.034 Base-Backbone interact. energy: -0.750 local terms energy: -92.874960 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 10.098 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -497.051334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051334 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.857 local terms energy: -178.868668 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -36.136 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -456.553516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.553516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553516 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.574 local terms energy: -179.702923 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -39.734 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -385.030976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030976 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -99.660 Base-Backbone interact. energy: 0.055 local terms energy: -159.148576 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -30.822 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -370.157850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.157850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157850 (E_RNA) where: Base-Base interactions energy: -213.355 where: short stacking energy: -118.611 Base-Backbone interact. energy: 0.454 local terms energy: -157.257015 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -25.914 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -362.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.769697 (E_RNA) where: Base-Base interactions energy: -196.925 where: short stacking energy: -109.162 Base-Backbone interact. energy: -3.860 local terms energy: -161.984353 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -32.633 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -277.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140139 (E_RNA) where: Base-Base interactions energy: -149.167 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.825 local terms energy: -127.147202 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -258.026267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.026267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.026267 (E_RNA) where: Base-Base interactions energy: -131.822 where: short stacking energy: -83.640 Base-Backbone interact. energy: 1.485 local terms energy: -127.689297 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -173.146604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.146604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.146604 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -31.852 Base-Backbone interact. energy: -1.119 local terms energy: -123.504340 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -0.810 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -165.549316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.549316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.549316 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -48.618 Base-Backbone interact. energy: 0.078 local terms energy: -110.609695 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -3.123 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -152.002724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.002724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.002724 (E_RNA) where: Base-Base interactions energy: -51.196 where: short stacking energy: -36.163 Base-Backbone interact. energy: -1.663 local terms energy: -99.143090 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: 4.532 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -496.029112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029112 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -157.250 Base-Backbone interact. energy: 0.768 local terms energy: -183.926759 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -452.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873857 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.387 local terms energy: -182.871133 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -40.242 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -399.576049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.576049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.576049 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.509 local terms energy: -175.053219 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -367.959790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959790 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.516 local terms energy: -152.059440 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -302.213037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.213037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.213037 (E_RNA) where: Base-Base interactions energy: -164.821 where: short stacking energy: -75.365 Base-Backbone interact. energy: -1.492 local terms energy: -135.900203 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -308.493272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.493272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493272 (E_RNA) where: Base-Base interactions energy: -167.174 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.723 local terms energy: -140.596265 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -216.996850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.996850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996850 (E_RNA) where: Base-Base interactions energy: -100.748 where: short stacking energy: -75.085 Base-Backbone interact. energy: -1.097 local terms energy: -115.151415 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -8.824 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -235.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.273592 (E_RNA) where: Base-Base interactions energy: -120.286 where: short stacking energy: -63.141 Base-Backbone interact. energy: -2.111 local terms energy: -112.876801 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -155.201599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.201599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.201599 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -30.394 Base-Backbone interact. energy: -1.418 local terms energy: -111.573778 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -4.934 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -159.296504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.296504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.296504 (E_RNA) where: Base-Base interactions energy: -52.127 where: short stacking energy: -43.398 Base-Backbone interact. energy: 5.210 local terms energy: -112.379888 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: 3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -505.375021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.375021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375021 (E_RNA) where: Base-Base interactions energy: -314.138 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.466 local terms energy: -190.770311 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -455.993491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.993491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.993491 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -102.842 Base-Backbone interact. energy: -0.326 local terms energy: -177.156783 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -38.454 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -454.159557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159557 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -133.827 Base-Backbone interact. energy: -1.926 local terms energy: -167.798114 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -379.029878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029878 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -117.539 Base-Backbone interact. energy: 0.784 local terms energy: -151.819536 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -323.407228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.407228 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.622 local terms energy: -141.116547 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -23.884 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -339.026979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.026979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.026979 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -110.889 Base-Backbone interact. energy: 1.008 local terms energy: -139.825335 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.259 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -204.408541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408541 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.202 local terms energy: -125.863417 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -0.811 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -177.757861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.757861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.757861 (E_RNA) where: Base-Base interactions energy: -56.774 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.243 local terms energy: -120.741515 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -1.719 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -229.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.104021 (E_RNA) where: Base-Base interactions energy: -127.028 where: short stacking energy: -77.951 Base-Backbone interact. energy: 3.621 local terms energy: -105.697286 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -151.981756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.981756 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -41.893 Base-Backbone interact. energy: 0.959 local terms energy: -109.955110 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: 4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -490.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.079520 (E_RNA) where: Base-Base interactions energy: -303.048 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.647 local terms energy: -186.385212 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -468.948892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948892 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -122.387 Base-Backbone interact. energy: -1.863 local terms energy: -182.685729 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -454.324568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.324568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.324568 (E_RNA) where: Base-Base interactions energy: -273.509 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.973 local terms energy: -179.842212 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -406.779771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.779771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.779771 (E_RNA) where: Base-Base interactions energy: -242.411 where: short stacking energy: -123.917 Base-Backbone interact. energy: 0.694 local terms energy: -165.062726 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -353.182369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.182369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.182369 (E_RNA) where: Base-Base interactions energy: -200.282 where: short stacking energy: -93.709 Base-Backbone interact. energy: -1.161 local terms energy: -151.740303 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -317.923538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923538 (E_RNA) where: Base-Base interactions energy: -189.114 where: short stacking energy: -89.994 Base-Backbone interact. energy: -1.749 local terms energy: -127.060313 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -16.989 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -190.629851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.629851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.629851 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -58.891 Base-Backbone interact. energy: -0.589 local terms energy: -116.053696 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -169.254489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.254489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.254489 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -47.406 Base-Backbone interact. energy: -1.069 local terms energy: -106.772434 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 5.816 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -153.771643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771643 (E_RNA) where: Base-Base interactions energy: -51.321 where: short stacking energy: -48.674 Base-Backbone interact. energy: -1.198 local terms energy: -101.252462 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -151.874301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.874301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.874301 (E_RNA) where: Base-Base interactions energy: -56.745 where: short stacking energy: -37.548 Base-Backbone interact. energy: 0.071 local terms energy: -95.200023 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.932 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -501.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701380 (E_RNA) where: Base-Base interactions energy: -316.018 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.784 local terms energy: -184.899826 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -35.437 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -494.851389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.851389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851389 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -132.055 Base-Backbone interact. energy: -2.024 local terms energy: -169.750130 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -480.965339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965339 (E_RNA) where: Base-Base interactions energy: -311.050 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.023 local terms energy: -169.891398 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -43.324 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -391.183220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.183220 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.256 local terms energy: -150.918453 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -28.682 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -325.316976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.316976 (E_RNA) where: Base-Base interactions energy: -189.634 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.388 local terms energy: -135.295937 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -19.049 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -287.961556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.961556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.961556 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -68.950 Base-Backbone interact. energy: -2.231 local terms energy: -129.281150 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.874 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -184.247301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.247301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.247301 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.756 local terms energy: -116.390002 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -171.944647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.944647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.944647 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -59.763 Base-Backbone interact. energy: 2.982 local terms energy: -112.318276 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -168.649445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.649445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.649445 (E_RNA) where: Base-Base interactions energy: -49.121 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.415 local terms energy: -119.113858 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -165.730247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.730247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.730247 (E_RNA) where: Base-Base interactions energy: -51.635 where: short stacking energy: -49.885 Base-Backbone interact. energy: -0.639 local terms energy: -113.455668 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -522.694546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.694546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.694546 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -136.965 Base-Backbone interact. energy: -1.095 local terms energy: -179.199806 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -46.086 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: 20 Temperature: 0.950000 Total energy: -489.781929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.781929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781929 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.177 local terms energy: -184.081052 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.111 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -481.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.706241 (E_RNA) where: Base-Base interactions energy: -302.333 where: short stacking energy: -158.560 Base-Backbone interact. energy: -1.003 local terms energy: -178.370070 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -360.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832746 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -103.919 Base-Backbone interact. energy: -1.359 local terms energy: -134.006782 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.669 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -373.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.047594 (E_RNA) where: Base-Base interactions energy: -212.930 where: short stacking energy: -95.305 Base-Backbone interact. energy: 0.717 local terms energy: -160.834066 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -281.602879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.602879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.602879 (E_RNA) where: Base-Base interactions energy: -158.810 where: short stacking energy: -79.061 Base-Backbone interact. energy: -1.115 local terms energy: -121.678301 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -13.620 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -220.270073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.270073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.270073 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -66.202 Base-Backbone interact. energy: 0.437 local terms energy: -135.387673 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -170.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.461567 (E_RNA) where: Base-Base interactions energy: -68.899 where: short stacking energy: -44.137 Base-Backbone interact. energy: -1.070 local terms energy: -100.492066 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -179.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.964014 (E_RNA) where: Base-Base interactions energy: -72.975 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.878 local terms energy: -106.110890 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -13.191 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: 20 Temperature: 1.350000 Total energy: -154.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.023798 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.828 local terms energy: -105.628883 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.000 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: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -515.276851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.276851 (E_RNA) where: Base-Base interactions energy: -323.169 where: short stacking energy: -134.391 Base-Backbone interact. energy: -1.244 local terms energy: -190.864572 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -503.503804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.503804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503804 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.153 local terms energy: -190.428157 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -48.232 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -469.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.532322 (E_RNA) where: Base-Base interactions energy: -298.483 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.327 local terms energy: -170.722383 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -423.080004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.080004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.080004 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -118.566 Base-Backbone interact. energy: -1.035 local terms energy: -162.773916 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -26.306 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -339.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.359519 (E_RNA) where: Base-Base interactions energy: -182.555 where: short stacking energy: -93.017 Base-Backbone interact. energy: 0.353 local terms energy: -157.157506 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -21.266 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -269.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.561620 (E_RNA) where: Base-Base interactions energy: -156.430 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.998 local terms energy: -112.133386 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -185.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954536 (E_RNA) where: Base-Base interactions energy: -57.590 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.557 local terms energy: -127.806841 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -173.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.762952 (E_RNA) where: Base-Base interactions energy: -54.118 where: short stacking energy: -36.530 Base-Backbone interact. energy: -2.174 local terms energy: -117.471573 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -158.896798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.896798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.896798 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -43.696 Base-Backbone interact. energy: 0.956 local terms energy: -105.397592 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: 2.950 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -161.469431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.469431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.469431 (E_RNA) where: Base-Base interactions energy: -48.858 where: short stacking energy: -49.858 Base-Backbone interact. energy: -0.552 local terms energy: -112.059993 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 2.652 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -510.030214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.030214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.030214 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.954 local terms energy: -183.879813 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -46.221 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: 22 Temperature: 0.950000 Total energy: -518.066830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.066830 (E_RNA) where: Base-Base interactions energy: -327.377 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.553 local terms energy: -191.242871 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -440.719345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.719345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.719345 (E_RNA) where: Base-Base interactions energy: -285.048 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.142 local terms energy: -155.529631 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -31.119 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -448.390052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.390052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390052 (E_RNA) where: Base-Base interactions energy: -286.543 where: short stacking energy: -140.889 Base-Backbone interact. energy: -1.246 local terms energy: -160.601369 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -31.763 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: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -354.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279817 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.426 local terms energy: -146.187897 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -21.100 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -256.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062893 (E_RNA) where: Base-Base interactions energy: -122.693 where: short stacking energy: -59.353 Base-Backbone interact. energy: -2.601 local terms energy: -130.768626 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -205.020898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.020898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.020898 (E_RNA) where: Base-Base interactions energy: -91.359 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.374 local terms energy: -113.287711 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.525 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -182.485766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.485766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.485766 (E_RNA) where: Base-Base interactions energy: -64.347 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.443 local terms energy: -117.695636 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -166.715573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.715573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.715573 (E_RNA) where: Base-Base interactions energy: -53.483 where: short stacking energy: -49.544 Base-Backbone interact. energy: -0.912 local terms energy: -112.319864 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.710 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -145.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.812451 (E_RNA) where: Base-Base interactions energy: -55.727 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.635 local terms energy: -89.450497 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: 11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -510.681264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.681264 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.050 local terms energy: -175.538203 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -510.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562856 (E_RNA) where: Base-Base interactions energy: -321.703 where: short stacking energy: -129.922 Base-Backbone interact. energy: -1.474 local terms energy: -187.385572 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -473.169897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.169897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169897 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.738 local terms energy: -177.340567 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.688 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -437.651800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651800 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -119.457 Base-Backbone interact. energy: 1.971 local terms energy: -162.278225 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -339.402489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.402489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402489 (E_RNA) where: Base-Base interactions energy: -194.938 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.908 local terms energy: -143.556406 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -17.554 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -277.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281902 (E_RNA) where: Base-Base interactions energy: -148.454 where: short stacking energy: -86.365 Base-Backbone interact. energy: 0.583 local terms energy: -129.410866 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -192.390178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.390178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.390178 (E_RNA) where: Base-Base interactions energy: -58.900 where: short stacking energy: -51.755 Base-Backbone interact. energy: 0.239 local terms energy: -133.728822 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -196.419278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.419278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.419278 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.204 local terms energy: -114.117997 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: 2.995 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -172.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.323609 (E_RNA) where: Base-Base interactions energy: -75.691 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.681 local terms energy: -95.950810 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 4.012 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: 23 Temperature: 1.350000 Total energy: -163.510709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.510709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.510709 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -36.694 Base-Backbone interact. energy: 1.882 local terms energy: -97.577446 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -506.407627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.407627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407627 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.724 local terms energy: -186.532900 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -505.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874381 (E_RNA) where: Base-Base interactions energy: -317.814 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.299 local terms energy: -187.762086 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -473.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.086178 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -138.475 Base-Backbone interact. energy: -1.163 local terms energy: -161.100502 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -449.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005806 (E_RNA) where: Base-Base interactions energy: -274.514 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.479 local terms energy: -174.012880 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -362.583765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.583765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.583765 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.559 local terms energy: -149.505571 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -24.783 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -286.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.031125 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.946 local terms energy: -144.556315 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -20.521 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -193.849043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.849043 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.269 local terms energy: -127.581666 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -8.242 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -186.114902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.114902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.114902 (E_RNA) where: Base-Base interactions energy: -77.350 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.467 local terms energy: -108.298285 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -171.976399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.976399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.976399 (E_RNA) where: Base-Base interactions energy: -72.744 where: short stacking energy: -47.265 Base-Backbone interact. energy: -1.398 local terms energy: -97.835174 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -157.417757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.417757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.417757 (E_RNA) where: Base-Base interactions energy: -49.990 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.515 local terms energy: -106.912456 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: 4.188 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -524.962294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.962294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.962294 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.940 local terms energy: -185.033913 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -45.476 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -502.766930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766930 (E_RNA) where: Base-Base interactions energy: -317.265 where: short stacking energy: -145.402 Base-Backbone interact. energy: -2.648 local terms energy: -182.853512 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -485.517999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.517999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517999 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.742 local terms energy: -173.857475 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -357.153957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.153957 (E_RNA) where: Base-Base interactions energy: -215.580 where: short stacking energy: -101.269 Base-Backbone interact. energy: 0.200 local terms energy: -141.774046 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -401.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.145875 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.975 local terms energy: -150.675209 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -303.678595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678595 (E_RNA) where: Base-Base interactions energy: -179.675 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.588 local terms energy: -123.415721 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -186.420346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.420346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.420346 (E_RNA) where: Base-Base interactions energy: -74.398 where: short stacking energy: -69.358 Base-Backbone interact. energy: 0.776 local terms energy: -112.798596 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -11.398 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: 25 Temperature: 1.250000 Total energy: -164.725421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.725421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.725421 (E_RNA) where: Base-Base interactions energy: -53.516 where: short stacking energy: -44.075 Base-Backbone interact. energy: 0.392 local terms energy: -111.601588 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -173.708178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.708178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.708178 (E_RNA) where: Base-Base interactions energy: -87.315 where: short stacking energy: -41.979 Base-Backbone interact. energy: 0.080 local terms energy: -86.473493 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: 8.564 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -155.902468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.902468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.902468 (E_RNA) where: Base-Base interactions energy: -53.773 where: short stacking energy: -37.895 Base-Backbone interact. energy: -0.585 local terms energy: -101.544431 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -7.653 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -507.753206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.753206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753206 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -151.931 Base-Backbone interact. energy: -1.127 local terms energy: -198.117267 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -35.658 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -478.450158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.450158 (E_RNA) where: Base-Base interactions energy: -296.820 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.733 local terms energy: -180.897194 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -39.442 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -510.604119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.604119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604119 (E_RNA) where: Base-Base interactions energy: -335.192 where: short stacking energy: -155.010 Base-Backbone interact. energy: -1.306 local terms energy: -174.105713 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.549 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -334.118640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.118640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.118640 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -99.300 Base-Backbone interact. energy: -0.639 local terms energy: -136.634877 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -412.705797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705797 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.479 local terms energy: -158.726068 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -35.699 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -318.115164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.115164 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -88.188 Base-Backbone interact. energy: 1.959 local terms energy: -133.227353 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -203.500955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.500955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.500955 (E_RNA) where: Base-Base interactions energy: -84.582 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.093 local terms energy: -118.825660 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -170.566069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.566069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.566069 (E_RNA) where: Base-Base interactions energy: -49.981 where: short stacking energy: -38.135 Base-Backbone interact. energy: 3.426 local terms energy: -124.010394 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -161.189530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.189530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.189530 (E_RNA) where: Base-Base interactions energy: -44.205 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.451 local terms energy: -116.533857 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -162.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.526105 (E_RNA) where: Base-Base interactions energy: -54.252 where: short stacking energy: -42.393 Base-Backbone interact. energy: 0.007 local terms energy: -108.281763 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: 4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -510.641388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641388 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.228 local terms energy: -189.776457 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -46.985 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -530.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294953 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -143.215 Base-Backbone interact. energy: -1.911 local terms energy: -174.104124 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.574 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -475.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.409834 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.353 local terms energy: -179.796134 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -39.480 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -447.198255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.198255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.198255 (E_RNA) where: Base-Base interactions energy: -275.336 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.298 local terms energy: -171.564233 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -34.900 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -315.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459187 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -93.557 Base-Backbone interact. energy: -1.020 local terms energy: -147.619829 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -25.371 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -293.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.397277 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.321 local terms energy: -147.751178 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -27.154 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -209.037207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.037207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.037207 (E_RNA) where: Base-Base interactions energy: -88.285 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.577 local terms energy: -120.174274 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -7.269 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -166.062667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.062667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.062667 (E_RNA) where: Base-Base interactions energy: -60.389 where: short stacking energy: -45.012 Base-Backbone interact. energy: 0.119 local terms energy: -105.792265 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -159.703002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.703002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.703002 (E_RNA) where: Base-Base interactions energy: -51.595 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.338 local terms energy: -107.769634 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -2.439 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -165.132839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.132839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.132839 (E_RNA) where: Base-Base interactions energy: -55.270 where: short stacking energy: -52.113 Base-Backbone interact. energy: -0.848 local terms energy: -109.014502 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -2.970 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -541.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104950 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.901 local terms energy: -188.844028 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.555 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -484.343639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.343639 (E_RNA) where: Base-Base interactions energy: -300.128 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.666 local terms energy: -183.549777 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -45.988 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -457.855911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.855911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855911 (E_RNA) where: Base-Base interactions energy: -287.876 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.537 local terms energy: -169.442918 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -37.828 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -428.053576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.053576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.053576 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -113.554 Base-Backbone interact. energy: 0.491 local terms energy: -166.079620 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -290.837735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.837735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.837735 (E_RNA) where: Base-Base interactions energy: -154.144 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.379 local terms energy: -136.313831 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -21.966 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -265.196988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.196988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196988 (E_RNA) where: Base-Base interactions energy: -134.304 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.944 local terms energy: -129.948895 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -238.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.130632 (E_RNA) where: Base-Base interactions energy: -117.750 where: short stacking energy: -68.171 Base-Backbone interact. energy: 0.289 local terms energy: -120.670034 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -8.030 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -197.319485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.319485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319485 (E_RNA) where: Base-Base interactions energy: -78.523 where: short stacking energy: -55.723 Base-Backbone interact. energy: -2.772 local terms energy: -116.023903 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -173.045694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.045694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.045694 (E_RNA) where: Base-Base interactions energy: -66.167 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.355 local terms energy: -106.523484 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -160.309777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.309777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.309777 (E_RNA) where: Base-Base interactions energy: -61.881 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.503 local terms energy: -97.925284 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -531.117730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.117730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117730 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -152.384 Base-Backbone interact. energy: 0.987 local terms energy: -183.279741 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -492.438435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.438435 (E_RNA) where: Base-Base interactions energy: -299.559 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.829 local terms energy: -192.050774 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -471.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049490 (E_RNA) where: Base-Base interactions energy: -300.234 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.353 local terms energy: -170.462052 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -457.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369891 (E_RNA) where: Base-Base interactions energy: -299.722 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.181 local terms energy: -157.467164 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -287.928497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.928497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.928497 (E_RNA) where: Base-Base interactions energy: -167.292 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.563 local terms energy: -120.074168 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -272.676840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.676840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.676840 (E_RNA) where: Base-Base interactions energy: -144.597 where: short stacking energy: -76.896 Base-Backbone interact. energy: 0.059 local terms energy: -128.138628 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -228.188009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.188009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.188009 (E_RNA) where: Base-Base interactions energy: -99.383 where: short stacking energy: -50.574 Base-Backbone interact. energy: 0.885 local terms energy: -129.689596 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -167.066421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.066421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.066421 (E_RNA) where: Base-Base interactions energy: -47.415 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.696 local terms energy: -118.955750 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: 5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -172.009149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.009149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.009149 (E_RNA) where: Base-Base interactions energy: -81.676 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.657 local terms energy: -89.676629 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: 4.408 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: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -154.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.389395 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -33.148 Base-Backbone interact. energy: 0.801 local terms energy: -109.614479 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -530.429190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.429190 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -146.774 Base-Backbone interact. energy: 0.798 local terms energy: -174.505218 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -48.311 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -498.346442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346442 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -169.033 Base-Backbone interact. energy: 0.110 local terms energy: -179.911484 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -489.593898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.593898 (E_RNA) where: Base-Base interactions energy: -317.293 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.537 local terms energy: -172.837711 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -40.408 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -452.960797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.960797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.960797 (E_RNA) where: Base-Base interactions energy: -288.283 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.798 local terms energy: -163.879545 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -20.686 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -372.812751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.812751 (E_RNA) where: Base-Base interactions energy: -223.031 where: short stacking energy: -94.755 Base-Backbone interact. energy: -1.004 local terms energy: -148.778323 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -18.650 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -269.283609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.283609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.283609 (E_RNA) where: Base-Base interactions energy: -139.578 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.718 local terms energy: -128.986910 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -15.516 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -255.171497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.171497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.171497 (E_RNA) where: Base-Base interactions energy: -130.104 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.612 local terms energy: -124.455049 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -222.997043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.997043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.997043 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.156 local terms energy: -119.521484 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -167.742113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.742113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.742113 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.233 local terms energy: -107.538493 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -3.094 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -157.900692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.900692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.900692 (E_RNA) where: Base-Base interactions energy: -48.404 where: short stacking energy: -25.865 Base-Backbone interact. energy: 0.238 local terms energy: -109.734966 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -521.479569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479569 (E_RNA) where: Base-Base interactions energy: -325.909 where: short stacking energy: -143.256 Base-Backbone interact. energy: -1.696 local terms energy: -193.875182 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -526.616390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.616390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616390 (E_RNA) where: Base-Base interactions energy: -340.894 where: short stacking energy: -158.348 Base-Backbone interact. energy: -1.279 local terms energy: -184.444220 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -46.394 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -498.270923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.270923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.270923 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -147.488 Base-Backbone interact. energy: -1.424 local terms energy: -177.737714 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.926 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -442.277940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.277940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.277940 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.079 local terms energy: -168.899606 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -35.733 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -363.418912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418912 (E_RNA) where: Base-Base interactions energy: -211.078 where: short stacking energy: -91.999 Base-Backbone interact. energy: -1.937 local terms energy: -150.404217 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.458 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -272.944683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.944683 (E_RNA) where: Base-Base interactions energy: -136.798 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.785 local terms energy: -135.361637 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -255.861986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.861986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.861986 (E_RNA) where: Base-Base interactions energy: -119.171 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.528 local terms energy: -136.162599 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -222.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.235551 (E_RNA) where: Base-Base interactions energy: -105.328 where: short stacking energy: -61.186 Base-Backbone interact. energy: -1.101 local terms energy: -115.806775 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: 0.162 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -158.322107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.322107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.322107 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.263 local terms energy: -109.397294 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -160.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.653673 (E_RNA) where: Base-Base interactions energy: -52.933 where: short stacking energy: -34.334 Base-Backbone interact. energy: -1.204 local terms energy: -106.516198 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -532.361804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361804 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -150.099 Base-Backbone interact. energy: -1.230 local terms energy: -191.750293 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -491.063871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063871 (E_RNA) where: Base-Base interactions energy: -314.435 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.403 local terms energy: -176.225902 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -487.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.017122 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.389 local terms energy: -182.256702 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -468.814008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814008 (E_RNA) where: Base-Base interactions energy: -297.055 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.116 local terms energy: -171.643056 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -43.991 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -377.079654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079654 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -90.368 Base-Backbone interact. energy: 0.466 local terms energy: -150.042651 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -26.980 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -265.776657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.776657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.776657 (E_RNA) where: Base-Base interactions energy: -124.794 where: short stacking energy: -66.736 Base-Backbone interact. energy: 1.586 local terms energy: -142.568904 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -15.502 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -254.535524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.535524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535524 (E_RNA) where: Base-Base interactions energy: -127.406 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.535 local terms energy: -126.594803 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -9.790 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -293.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161638 (E_RNA) where: Base-Base interactions energy: -168.683 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.932 local terms energy: -123.546000 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -155.853697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.853697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.853697 (E_RNA) where: Base-Base interactions energy: -58.832 where: short stacking energy: -50.279 Base-Backbone interact. energy: 3.459 local terms energy: -100.481163 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -1.320 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: 32 Temperature: 1.350000 Total energy: -150.751812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.751812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.751812 (E_RNA) where: Base-Base interactions energy: -57.174 where: short stacking energy: -39.891 Base-Backbone interact. energy: -0.087 local terms energy: -93.491158 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -523.510183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510183 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -141.662 Base-Backbone interact. energy: -1.326 local terms energy: -192.009238 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -485.085101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.085101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085101 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -151.532 Base-Backbone interact. energy: -1.734 local terms energy: -176.078985 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -20.795 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -494.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.337004 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.775 local terms energy: -173.853099 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -468.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.303440 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.118 local terms energy: -173.398283 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -331.856914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.856914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.856914 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.899 local terms energy: -142.498003 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.665 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -286.810356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.810356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.810356 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -86.956 Base-Backbone interact. energy: -2.249 local terms energy: -129.701510 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -7.667 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: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -260.986115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.986115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986115 (E_RNA) where: Base-Base interactions energy: -141.318 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.148 local terms energy: -119.519993 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -286.466946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.466946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.466946 (E_RNA) where: Base-Base interactions energy: -161.767 where: short stacking energy: -68.927 Base-Backbone interact. energy: -0.960 local terms energy: -123.740264 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -0.336 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -194.626706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.626706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.626706 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.762 local terms energy: -100.598513 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -15.215 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -160.307649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.307649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307649 (E_RNA) where: Base-Base interactions energy: -61.205 where: short stacking energy: -51.202 Base-Backbone interact. energy: -1.731 local terms energy: -97.371463 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -525.113112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.113112 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.029 local terms energy: -172.971747 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -40.336 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -486.081086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.081086 (E_RNA) where: Base-Base interactions energy: -304.397 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.203 local terms energy: -181.481482 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -520.526449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.526449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526449 (E_RNA) where: Base-Base interactions energy: -332.080 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.299 local terms energy: -188.148072 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -52.113 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -462.405116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.405116 (E_RNA) where: Base-Base interactions energy: -290.504 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.461 local terms energy: -171.440271 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -38.557 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -306.609983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.609983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609983 (E_RNA) where: Base-Base interactions energy: -158.135 where: short stacking energy: -84.969 Base-Backbone interact. energy: -1.763 local terms energy: -146.711696 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -278.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.835779 (E_RNA) where: Base-Base interactions energy: -148.026 where: short stacking energy: -77.876 Base-Backbone interact. energy: 0.121 local terms energy: -130.931049 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -301.457132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.457132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.457132 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.375 local terms energy: -131.852342 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -227.073246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.073246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.073246 (E_RNA) where: Base-Base interactions energy: -117.872 where: short stacking energy: -67.507 Base-Backbone interact. energy: 0.181 local terms energy: -109.382046 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -166.832005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.832005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.832005 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.156 local terms energy: -112.066552 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -163.167974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.167974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.167974 (E_RNA) where: Base-Base interactions energy: -56.714 where: short stacking energy: -31.514 Base-Backbone interact. energy: -1.237 local terms energy: -105.216780 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -543.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733922 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -148.539 Base-Backbone interact. energy: -1.288 local terms energy: -191.552912 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -523.838373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838373 (E_RNA) where: Base-Base interactions energy: -341.285 where: short stacking energy: -139.035 Base-Backbone interact. energy: -3.461 local terms energy: -179.092352 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -469.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349435 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -136.719 Base-Backbone interact. energy: -1.655 local terms energy: -173.348778 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -45.439 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -466.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.384313 (E_RNA) where: Base-Base interactions energy: -294.003 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.630 local terms energy: -171.751813 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -295.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.844603 (E_RNA) where: Base-Base interactions energy: -173.345 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.529 local terms energy: -121.970440 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -322.814321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814321 (E_RNA) where: Base-Base interactions energy: -174.632 where: short stacking energy: -74.131 Base-Backbone interact. energy: 0.136 local terms energy: -148.318165 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -20.404 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -268.459322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459322 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -76.494 Base-Backbone interact. energy: 0.210 local terms energy: -126.303829 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -14.584 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -218.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.057194 (E_RNA) where: Base-Base interactions energy: -96.093 where: short stacking energy: -46.241 Base-Backbone interact. energy: 0.393 local terms energy: -122.357591 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: 4.451 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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -158.207874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.207874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.207874 (E_RNA) where: Base-Base interactions energy: -56.005 where: short stacking energy: -37.782 Base-Backbone interact. energy: -1.481 local terms energy: -100.721428 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: 11.603 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -155.380174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.380174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.380174 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -24.091 Base-Backbone interact. energy: 0.486 local terms energy: -100.903007 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -524.037797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037797 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.372 local terms energy: -183.669060 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -512.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260682 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.455 local terms energy: -176.764559 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -478.572880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.572880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.572880 (E_RNA) where: Base-Base interactions energy: -306.140 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.082 local terms energy: -172.350647 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -41.387 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -458.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.289442 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.813 local terms energy: -164.549355 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.486 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -378.359467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359467 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.566 local terms energy: -142.634487 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -19.501 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -303.128163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128163 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -81.433 Base-Backbone interact. energy: 0.069 local terms energy: -135.068641 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -225.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.995959 (E_RNA) where: Base-Base interactions energy: -88.242 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.165 local terms energy: -137.588430 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -204.781614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781614 (E_RNA) where: Base-Base interactions energy: -90.918 where: short stacking energy: -52.531 Base-Backbone interact. energy: 0.558 local terms energy: -114.422330 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -158.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.950129 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.965 local terms energy: -107.339994 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -1.716 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -169.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.958777 (E_RNA) where: Base-Base interactions energy: -78.395 where: short stacking energy: -42.431 Base-Backbone interact. energy: -0.690 local terms energy: -90.873627 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: 7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -556.448811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448811 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -142.411 Base-Backbone interact. energy: -1.615 local terms energy: -191.258554 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -521.412805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412805 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -153.195 Base-Backbone interact. energy: -1.329 local terms energy: -168.960659 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -492.736763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736763 (E_RNA) where: Base-Base interactions energy: -309.972 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.338 local terms energy: -182.427149 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -445.801760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801760 (E_RNA) where: Base-Base interactions energy: -275.553 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.266 local terms energy: -169.982581 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -396.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.505865 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.335 local terms energy: -144.056851 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -293.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.971269 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.482 local terms energy: -136.107068 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -264.087016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.087016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.087016 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -85.729 Base-Backbone interact. energy: 1.136 local terms energy: -107.194702 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -212.142704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142704 (E_RNA) where: Base-Base interactions energy: -102.360 where: short stacking energy: -60.161 Base-Backbone interact. energy: 4.518 local terms energy: -114.300497 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -170.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.978094 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -47.469 Base-Backbone interact. energy: 1.249 local terms energy: -118.120109 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -220.470762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.470762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.470762 (E_RNA) where: Base-Base interactions energy: -96.006 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.186 local terms energy: -124.278289 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -532.752241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752241 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.536 local terms energy: -176.578771 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -39.336 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -521.325402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.325402 (E_RNA) where: Base-Base interactions energy: -349.626 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.967 local terms energy: -170.733113 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -488.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515166 (E_RNA) where: Base-Base interactions energy: -310.099 where: short stacking energy: -137.561 Base-Backbone interact. energy: -1.083 local terms energy: -177.332740 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -446.749021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.749021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749021 (E_RNA) where: Base-Base interactions energy: -274.655 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.783 local terms energy: -171.311620 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -39.975 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -408.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.194559 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -105.978 Base-Backbone interact. energy: 1.358 local terms energy: -153.259900 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -301.525810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.525810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.525810 (E_RNA) where: Base-Base interactions energy: -163.998 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.608 local terms energy: -136.920106 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -18.790 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -263.594883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594883 (E_RNA) where: Base-Base interactions energy: -138.520 where: short stacking energy: -75.655 Base-Backbone interact. energy: -2.358 local terms energy: -122.717414 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.924 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -213.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.712644 (E_RNA) where: Base-Base interactions energy: -94.513 where: short stacking energy: -54.392 Base-Backbone interact. energy: 1.626 local terms energy: -120.824700 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -207.741891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741891 (E_RNA) where: Base-Base interactions energy: -104.982 where: short stacking energy: -66.829 Base-Backbone interact. energy: 1.078 local terms energy: -103.838643 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -151.052162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.052162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052162 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -36.587 Base-Backbone interact. energy: 1.039 local terms energy: -103.482662 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -515.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.589920 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.862 local terms energy: -178.335294 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -37.663 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -497.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.653846 (E_RNA) where: Base-Base interactions energy: -332.975 where: short stacking energy: -147.634 Base-Backbone interact. energy: 0.749 local terms energy: -165.427290 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -468.671130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671130 (E_RNA) where: Base-Base interactions energy: -304.067 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.054 local terms energy: -163.550510 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -470.129971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129971 (E_RNA) where: Base-Base interactions energy: -292.476 where: short stacking energy: -141.268 Base-Backbone interact. energy: 0.122 local terms energy: -177.775862 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.758 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -401.022167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.022167 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -124.011 Base-Backbone interact. energy: 1.868 local terms energy: -163.136478 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -292.958809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.958809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958809 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -70.217 Base-Backbone interact. energy: -1.453 local terms energy: -135.534476 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -234.558802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.558802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.558802 (E_RNA) where: Base-Base interactions energy: -129.737 where: short stacking energy: -66.762 Base-Backbone interact. energy: 1.062 local terms energy: -105.883854 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: 4.092 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -230.311689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.311689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311689 (E_RNA) where: Base-Base interactions energy: -97.461 where: short stacking energy: -61.154 Base-Backbone interact. energy: -0.541 local terms energy: -132.309959 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -6.716 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -175.524353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.524353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.524353 (E_RNA) where: Base-Base interactions energy: -42.089 where: short stacking energy: -22.680 Base-Backbone interact. energy: 0.661 local terms energy: -134.096271 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -4.787 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -150.058262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.058262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.058262 (E_RNA) where: Base-Base interactions energy: -45.947 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.545 local terms energy: -103.566297 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: 7.540 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -531.284906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.284906 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -153.093 Base-Backbone interact. energy: -1.333 local terms energy: -174.430112 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -27.632 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -499.452376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452376 (E_RNA) where: Base-Base interactions energy: -318.554 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.324 local terms energy: -180.574796 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -497.549994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.549994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.549994 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.976 local terms energy: -179.742752 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -450.471154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.471154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.471154 (E_RNA) where: Base-Base interactions energy: -284.716 where: short stacking energy: -136.987 Base-Backbone interact. energy: 0.895 local terms energy: -166.649457 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -45.655 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -423.224460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.224460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.224460 (E_RNA) where: Base-Base interactions energy: -251.090 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.271 local terms energy: -171.862692 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -29.361 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -345.857713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.857713 (E_RNA) where: Base-Base interactions energy: -196.241 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.663 local terms energy: -148.953600 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -238.021475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.021475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.021475 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -64.148 Base-Backbone interact. energy: 1.729 local terms energy: -126.244137 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -2.387 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -218.678162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678162 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.451 local terms energy: -117.371063 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -152.977349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.977349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.977349 (E_RNA) where: Base-Base interactions energy: -54.767 where: short stacking energy: -27.346 Base-Backbone interact. energy: -1.076 local terms energy: -97.133981 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: 11.437 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -149.762057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.762057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.762057 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -44.246 Base-Backbone interact. energy: -1.829 local terms energy: -89.248336 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -529.141893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141893 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.273 local terms energy: -179.276526 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -529.611804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611804 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -166.392 Base-Backbone interact. energy: -1.674 local terms energy: -184.316951 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -53.354 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -507.861462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.861462 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -137.375 Base-Backbone interact. energy: -1.534 local terms energy: -184.473714 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.324 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -437.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672511 (E_RNA) where: Base-Base interactions energy: -275.496 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.283 local terms energy: -161.893289 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -29.341 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -441.477246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.477246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.477246 (E_RNA) where: Base-Base interactions energy: -279.988 where: short stacking energy: -129.510 Base-Backbone interact. energy: 0.150 local terms energy: -161.639771 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.732 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -257.194844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.194844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194844 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.253 local terms energy: -113.345841 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -338.045251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.045251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.045251 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.706 local terms energy: -128.880966 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -19.237 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -179.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.400739 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -47.921 Base-Backbone interact. energy: 0.512 local terms energy: -126.206166 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -222.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.373078 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.256 local terms energy: -104.783302 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -161.995160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.995160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.995160 (E_RNA) where: Base-Base interactions energy: -55.471 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.896 local terms energy: -105.628351 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -537.207637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207637 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.834 local terms energy: -190.281388 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -54.587 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: 42 Temperature: 0.950000 Total energy: -529.711241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711241 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -147.477 Base-Backbone interact. energy: -1.521 local terms energy: -172.378462 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -539.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575440 (E_RNA) where: Base-Base interactions energy: -348.515 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.247 local terms energy: -190.813163 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -28.058 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -463.844752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844752 (E_RNA) where: Base-Base interactions energy: -312.544 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.279 local terms energy: -151.021538 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.401 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -394.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.299408 (E_RNA) where: Base-Base interactions energy: -240.522 where: short stacking energy: -103.901 Base-Backbone interact. energy: 0.323 local terms energy: -154.100315 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -263.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.498990 (E_RNA) where: Base-Base interactions energy: -124.814 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.197 local terms energy: -138.487839 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -21.763 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -340.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.344269 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -93.653 Base-Backbone interact. energy: 0.528 local terms energy: -135.005038 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -22.412 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -180.552126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.552126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.552126 (E_RNA) where: Base-Base interactions energy: -77.190 where: short stacking energy: -50.661 Base-Backbone interact. energy: 0.530 local terms energy: -103.891803 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -222.832424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.832424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.832424 (E_RNA) where: Base-Base interactions energy: -122.810 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.853 local terms energy: -99.169609 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -9.712 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -161.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925440 (E_RNA) where: Base-Base interactions energy: -50.904 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.452 local terms energy: -110.569027 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -1.479 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -536.584165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584165 (E_RNA) where: Base-Base interactions energy: -344.312 where: short stacking energy: -155.090 Base-Backbone interact. energy: -1.590 local terms energy: -190.681407 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -554.613000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613000 (E_RNA) where: Base-Base interactions energy: -364.964 where: short stacking energy: -154.673 Base-Backbone interact. energy: -1.898 local terms energy: -187.750579 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -44.772 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -511.765859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.765859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.765859 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -139.048 Base-Backbone interact. energy: -1.810 local terms energy: -177.377750 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -40.271 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: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -459.297513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.297513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.297513 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.654 local terms energy: -162.838488 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -29.839 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -400.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153483 (E_RNA) where: Base-Base interactions energy: -243.079 where: short stacking energy: -117.357 Base-Backbone interact. energy: -1.620 local terms energy: -155.453910 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -329.057640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.057640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.057640 (E_RNA) where: Base-Base interactions energy: -199.088 where: short stacking energy: -94.913 Base-Backbone interact. energy: -1.900 local terms energy: -128.069766 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -260.888539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.888539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.888539 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -88.749 Base-Backbone interact. energy: -0.735 local terms energy: -123.313880 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -224.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.695349 (E_RNA) where: Base-Base interactions energy: -104.769 where: short stacking energy: -49.192 Base-Backbone interact. energy: 0.635 local terms energy: -120.561358 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -17.596 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -162.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.618470 (E_RNA) where: Base-Base interactions energy: -47.157 where: short stacking energy: -41.335 Base-Backbone interact. energy: -1.706 local terms energy: -113.755567 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: 2.788 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -146.061037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.061037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.061037 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -38.313 Base-Backbone interact. energy: -1.138 local terms energy: -104.158533 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -12.130 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -573.783669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.783669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783669 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -163.449 Base-Backbone interact. energy: -1.680 local terms energy: -191.073812 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -555.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994302 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.641 local terms energy: -194.162789 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -54.311 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -504.210654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.210654 (E_RNA) where: Base-Base interactions energy: -334.862 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.080 local terms energy: -169.268432 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -459.995028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.995028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995028 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.059 local terms energy: -170.151262 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -35.307 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -417.344655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.344655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.344655 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.289 local terms energy: -158.080922 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -30.866 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: 44 Temperature: 1.150000 Total energy: -336.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.301476 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -96.088 Base-Backbone interact. energy: -1.032 local terms energy: -138.478858 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -24.542 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -231.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.809137 (E_RNA) where: Base-Base interactions energy: -107.864 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.794 local terms energy: -123.151436 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -9.132 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -236.832342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.832342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.832342 (E_RNA) where: Base-Base interactions energy: -102.651 where: short stacking energy: -51.660 Base-Backbone interact. energy: 0.313 local terms energy: -134.494053 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -161.226224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.226224 (E_RNA) where: Base-Base interactions energy: -48.676 where: short stacking energy: -41.773 Base-Backbone interact. energy: -1.874 local terms energy: -110.676626 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: 7.739 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -171.898949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.898949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.898949 (E_RNA) where: Base-Base interactions energy: -66.198 where: short stacking energy: -52.486 Base-Backbone interact. energy: 1.252 local terms energy: -106.953075 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: 4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -553.307581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307581 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.581 local terms energy: -184.376546 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -45.550 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -551.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078063 (E_RNA) where: Base-Base interactions energy: -358.206 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.901 local terms energy: -191.971670 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -515.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.932445 (E_RNA) where: Base-Base interactions energy: -336.350 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.538 local terms energy: -179.044791 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -469.800840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.800840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.800840 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.230 local terms energy: -175.331383 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -419.997378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.997378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997378 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.198 local terms energy: -155.956898 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -372.718546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718546 (E_RNA) where: Base-Base interactions energy: -209.277 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.345 local terms energy: -163.096580 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -221.942636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.942636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.942636 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -57.090 Base-Backbone interact. energy: 0.136 local terms energy: -124.705230 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -1.684 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -215.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.644336 (E_RNA) where: Base-Base interactions energy: -102.619 where: short stacking energy: -59.953 Base-Backbone interact. energy: -1.057 local terms energy: -111.968314 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -206.229453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.229453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.229453 (E_RNA) where: Base-Base interactions energy: -96.821 where: short stacking energy: -53.614 Base-Backbone interact. energy: 1.142 local terms energy: -110.550788 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.153 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: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -176.469306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.469306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.469306 (E_RNA) where: Base-Base interactions energy: -48.712 where: short stacking energy: -47.726 Base-Backbone interact. energy: 0.015 local terms energy: -127.772739 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -555.909201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909201 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -158.795 Base-Backbone interact. energy: -1.113 local terms energy: -187.874717 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -53.186 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -552.408112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408112 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.604 local terms energy: -184.698292 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -503.250547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.250547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.250547 (E_RNA) where: Base-Base interactions energy: -310.608 where: short stacking energy: -134.780 Base-Backbone interact. energy: -0.081 local terms energy: -192.561388 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -44.468 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -508.788371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.788371 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.485 local terms energy: -175.692790 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -46.532 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -401.195042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.195042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195042 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -112.067 Base-Backbone interact. energy: 2.258 local terms energy: -164.086215 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -33.654 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -317.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.520972 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.575 local terms energy: -145.043967 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -16.287 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -223.463958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.463958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.463958 (E_RNA) where: Base-Base interactions energy: -106.751 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.492 local terms energy: -116.220729 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -240.928273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.928273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.928273 (E_RNA) where: Base-Base interactions energy: -116.887 where: short stacking energy: -69.492 Base-Backbone interact. energy: -1.601 local terms energy: -122.439909 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -176.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.374785 (E_RNA) where: Base-Base interactions energy: -79.166 where: short stacking energy: -47.812 Base-Backbone interact. energy: 0.064 local terms energy: -97.272035 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -10.460 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -211.132141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.132141 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.918 local terms energy: -98.353902 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: 4.948 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -552.614256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614256 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.616 local terms energy: -195.168039 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -548.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655317 (E_RNA) where: Base-Base interactions energy: -360.542 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.706 local terms energy: -187.407175 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -493.057209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.057209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057209 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -141.972 Base-Backbone interact. energy: -2.166 local terms energy: -178.829414 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -499.463058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.463058 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.134 local terms energy: -177.709016 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.211 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -425.074417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.074417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.074417 (E_RNA) where: Base-Base interactions energy: -264.033 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.806 local terms energy: -160.235386 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -30.789 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -390.744424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744424 (E_RNA) where: Base-Base interactions energy: -235.066 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.473 local terms energy: -155.205338 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -31.337 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -235.473087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.473087 (E_RNA) where: Base-Base interactions energy: -117.668 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.157 local terms energy: -117.647465 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -269.771036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771036 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.397 local terms energy: -124.809309 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -154.436778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.436778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.436778 (E_RNA) where: Base-Base interactions energy: -46.718 where: short stacking energy: -42.446 Base-Backbone interact. energy: -1.148 local terms energy: -106.570457 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -155.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.205958 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -41.124 Base-Backbone interact. energy: 4.660 local terms energy: -89.169777 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: 7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -554.206986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.206986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206986 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -155.895 Base-Backbone interact. energy: -2.147 local terms energy: -196.435468 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -555.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254636 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -157.040 Base-Backbone interact. energy: -3.870 local terms energy: -187.314269 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -517.988323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988323 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -149.914 Base-Backbone interact. energy: -2.055 local terms energy: -180.571012 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -39.366 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -477.113300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113300 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.479 local terms energy: -171.219575 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -483.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379226 (E_RNA) where: Base-Base interactions energy: -310.228 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.727 local terms energy: -172.424361 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -20.316 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -346.510511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.510511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.510511 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -90.512 Base-Backbone interact. energy: -1.073 local terms energy: -149.509374 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -234.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.425254 (E_RNA) where: Base-Base interactions energy: -119.662 where: short stacking energy: -73.314 Base-Backbone interact. energy: -1.420 local terms energy: -113.342909 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -261.752898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.752898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.752898 (E_RNA) where: Base-Base interactions energy: -152.045 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.854 local terms energy: -108.853635 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -157.801057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.801057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.801057 (E_RNA) where: Base-Base interactions energy: -50.358 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.619 local terms energy: -106.824163 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -10.258 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -147.435047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.435047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.435047 (E_RNA) where: Base-Base interactions energy: -64.153 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.110 local terms energy: -83.171385 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -0.908 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -549.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628894 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -155.395 Base-Backbone interact. energy: -1.627 local terms energy: -185.549184 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -55.393 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -537.191646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.191646 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.699 local terms energy: -191.966300 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -541.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458760 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.869 local terms energy: -186.160134 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -526.545629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545629 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -130.918 Base-Backbone interact. energy: -1.590 local terms energy: -172.656324 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -471.564058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.564058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.564058 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -130.138 Base-Backbone interact. energy: -1.511 local terms energy: -170.682108 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -36.574 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -340.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.918309 (E_RNA) where: Base-Base interactions energy: -203.453 where: short stacking energy: -88.075 Base-Backbone interact. energy: 1.659 local terms energy: -139.124160 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -25.777 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -258.403027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.403027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.403027 (E_RNA) where: Base-Base interactions energy: -135.822 where: short stacking energy: -70.369 Base-Backbone interact. energy: 0.730 local terms energy: -123.311108 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -3.135 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -227.886922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.886922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.886922 (E_RNA) where: Base-Base interactions energy: -120.608 where: short stacking energy: -52.457 Base-Backbone interact. energy: -0.842 local terms energy: -106.437694 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: 3.339 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -166.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623900 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.434 local terms energy: -96.351909 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: 0.530 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -151.418440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.418440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.418440 (E_RNA) where: Base-Base interactions energy: -66.714 where: short stacking energy: -28.960 Base-Backbone interact. energy: 1.339 local terms energy: -86.043422 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -552.654391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654391 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.666 local terms energy: -194.733452 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.677 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -544.845316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845316 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.083 local terms energy: -180.991607 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -542.487031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487031 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -133.467 Base-Backbone interact. energy: 1.452 local terms energy: -182.295212 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -41.186 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -506.609457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.609457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609457 (E_RNA) where: Base-Base interactions energy: -339.190 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.800 local terms energy: -166.619273 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -462.714660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.714660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.714660 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -126.382 Base-Backbone interact. energy: 1.805 local terms energy: -166.110659 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -37.719 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -331.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.700001 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.269 local terms energy: -139.268861 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -21.676 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -243.083262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083262 (E_RNA) where: Base-Base interactions energy: -94.679 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.401 local terms energy: -148.003836 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -255.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.034576 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -58.675 Base-Backbone interact. energy: 0.490 local terms energy: -102.551015 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -167.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.218618 (E_RNA) where: Base-Base interactions energy: -54.453 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.861 local terms energy: -111.904971 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: 3.607 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -155.541667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.541667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.541667 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.787 local terms energy: -105.741211 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: 5.839 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -564.190194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190194 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -152.799 Base-Backbone interact. energy: -1.272 local terms energy: -195.723894 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -547.813773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813773 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -164.210 Base-Backbone interact. energy: 0.900 local terms energy: -193.533502 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -56.442 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -550.751977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751977 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.829 local terms energy: -178.280652 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.210 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -486.250200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.250200 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -142.136 Base-Backbone interact. energy: -1.307 local terms energy: -170.159133 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.143 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -452.941496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.941496 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.407 local terms energy: -148.725825 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -357.824735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824735 (E_RNA) where: Base-Base interactions energy: -216.818 where: short stacking energy: -102.295 Base-Backbone interact. energy: -1.227 local terms energy: -139.779144 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -233.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.896210 (E_RNA) where: Base-Base interactions energy: -114.185 where: short stacking energy: -49.791 Base-Backbone interact. energy: -1.548 local terms energy: -118.163502 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -290.795812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.795812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.795812 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -76.649 Base-Backbone interact. energy: 2.651 local terms energy: -131.211544 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -183.629076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.629076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.629076 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -52.765 Base-Backbone interact. energy: 1.549 local terms energy: -98.059362 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: 0.194 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -166.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.001746 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.547 local terms energy: -98.791314 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: 5.217 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -566.622701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622701 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.310 local terms energy: -193.145706 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -550.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102928 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.444 local terms energy: -184.365600 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -558.491061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491061 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.731 local terms energy: -175.821079 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -490.679950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679950 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -128.709 Base-Backbone interact. energy: 1.279 local terms energy: -179.321314 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -31.616 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -449.199119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.199119 (E_RNA) where: Base-Base interactions energy: -281.246 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.447 local terms energy: -167.506656 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -34.570 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -364.854635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854635 (E_RNA) where: Base-Base interactions energy: -200.299 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.300 local terms energy: -164.254933 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -304.048461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.048461 (E_RNA) where: Base-Base interactions energy: -178.645 where: short stacking energy: -71.993 Base-Backbone interact. energy: 0.313 local terms energy: -125.716697 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -221.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.121912 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -43.004 Base-Backbone interact. energy: -1.130 local terms energy: -135.970131 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -172.976923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.976923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.976923 (E_RNA) where: Base-Base interactions energy: -66.873 where: short stacking energy: -56.702 Base-Backbone interact. energy: -1.033 local terms energy: -105.070997 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -155.136980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.136980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.136980 (E_RNA) where: Base-Base interactions energy: -54.642 where: short stacking energy: -45.145 Base-Backbone interact. energy: 3.092 local terms energy: -103.586278 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -568.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330291 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -164.414 Base-Backbone interact. energy: 0.074 local terms energy: -202.631048 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -58.930 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.083620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083620 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.390 local terms energy: -187.603588 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.599 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -536.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767084 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.066 local terms energy: -177.646149 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -48.981 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -493.827202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.827202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827202 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.559 local terms energy: -172.612315 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -448.476302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476302 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.545 local terms energy: -164.373960 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.785 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -372.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.889016 (E_RNA) where: Base-Base interactions energy: -214.992 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.587 local terms energy: -157.309080 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -28.777 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: 53 Temperature: 1.200000 Total energy: -291.599123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.599123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599123 (E_RNA) where: Base-Base interactions energy: -159.873 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.236 local terms energy: -131.490648 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -224.289954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289954 (E_RNA) where: Base-Base interactions energy: -113.829 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.003 local terms energy: -110.458763 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -198.209521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.209521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209521 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.603 local terms energy: -116.734827 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -155.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.660293 (E_RNA) where: Base-Base interactions energy: -61.937 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.448 local terms energy: -93.274893 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -13.189 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -579.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384367 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.004 local terms energy: -193.142992 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -30.643 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -547.294588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.294588 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.472 local terms energy: -187.701670 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -510.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.976569 (E_RNA) where: Base-Base interactions energy: -329.749 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.817 local terms energy: -180.410339 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -28.154 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -479.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.719283 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.210 local terms energy: -175.736711 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -43.941 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -378.676320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.676320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.676320 (E_RNA) where: Base-Base interactions energy: -215.131 where: short stacking energy: -112.119 Base-Backbone interact. energy: -1.178 local terms energy: -162.367169 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -432.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.429419 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -111.544 Base-Backbone interact. energy: 1.627 local terms energy: -173.673995 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -316.080845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080845 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.268 local terms energy: -124.176670 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -194.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.713584 (E_RNA) where: Base-Base interactions energy: -87.384 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.928 local terms energy: -106.402388 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -177.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.599989 (E_RNA) where: Base-Base interactions energy: -68.076 where: short stacking energy: -46.847 Base-Backbone interact. energy: -1.312 local terms energy: -108.211811 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -180.094224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.094224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.094224 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -51.666 Base-Backbone interact. energy: 0.257 local terms energy: -114.290004 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: 3.970 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -584.818101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818101 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -160.528 Base-Backbone interact. energy: -1.213 local terms energy: -188.461071 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -532.693992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693992 (E_RNA) where: Base-Base interactions energy: -343.929 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.529 local terms energy: -188.235350 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -512.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729609 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.362 local terms energy: -178.029761 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.977 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -470.169678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.169678 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.337 local terms energy: -165.741799 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -364.951751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.951751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.951751 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.175 local terms energy: -163.764078 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -29.689 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -409.405344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.405344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.405344 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -108.237 Base-Backbone interact. energy: -1.733 local terms energy: -152.754852 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.839 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: 55 Temperature: 1.200000 Total energy: -293.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842640 (E_RNA) where: Base-Base interactions energy: -159.585 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.533 local terms energy: -133.724181 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -191.068016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.068016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.068016 (E_RNA) where: Base-Base interactions energy: -76.721 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.881 local terms energy: -113.466957 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -169.194027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.194027 (E_RNA) where: Base-Base interactions energy: -58.516 where: short stacking energy: -54.612 Base-Backbone interact. energy: 0.103 local terms energy: -110.781223 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -151.410850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.410850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.410850 (E_RNA) where: Base-Base interactions energy: -54.159 where: short stacking energy: -45.331 Base-Backbone interact. energy: 0.212 local terms energy: -97.464561 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -572.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974564 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.434 local terms energy: -191.174466 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -556.311950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.311950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311950 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.247 local terms energy: -178.184659 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -19.622 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -509.008081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008081 (E_RNA) where: Base-Base interactions energy: -335.128 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.917 local terms energy: -172.962840 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.731 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -487.569199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.569199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569199 (E_RNA) where: Base-Base interactions energy: -320.712 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.380 local terms energy: -166.477299 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -43.104 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -404.333503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333503 (E_RNA) where: Base-Base interactions energy: -250.131 where: short stacking energy: -95.499 Base-Backbone interact. energy: -1.234 local terms energy: -152.968376 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -21.591 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -359.763950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763950 (E_RNA) where: Base-Base interactions energy: -216.548 where: short stacking energy: -98.190 Base-Backbone interact. energy: 0.238 local terms energy: -143.454171 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -310.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965034 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -74.436 Base-Backbone interact. energy: -1.253 local terms energy: -131.278962 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -11.237 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: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -177.733668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.733668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.733668 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -48.363 Base-Backbone interact. energy: 1.670 local terms energy: -120.149590 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -161.648202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.648202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.648202 (E_RNA) where: Base-Base interactions energy: -56.110 where: short stacking energy: -49.093 Base-Backbone interact. energy: -0.248 local terms energy: -105.290324 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -164.566623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.566623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.566623 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.589 local terms energy: -107.978877 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -3.927 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -559.598331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598331 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.668 local terms energy: -195.859403 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -566.496917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496917 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.758 local terms energy: -193.824779 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -546.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720127 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.381 local terms energy: -192.034683 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -29.798 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -442.661458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.661458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.661458 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.674 local terms energy: -170.724462 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -33.498 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -457.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.461011 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -125.300 Base-Backbone interact. energy: -1.257 local terms energy: -161.287341 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -341.898172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.898172 (E_RNA) where: Base-Base interactions energy: -211.035 where: short stacking energy: -91.150 Base-Backbone interact. energy: 0.514 local terms energy: -131.377281 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -18.167 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -254.632752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.632752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.632752 (E_RNA) where: Base-Base interactions energy: -106.958 where: short stacking energy: -56.004 Base-Backbone interact. energy: 1.473 local terms energy: -149.147517 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -182.991467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.991467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.991467 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.768 local terms energy: -101.727143 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -162.658516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.658516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.658516 (E_RNA) where: Base-Base interactions energy: -56.232 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.461 local terms energy: -105.965112 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -147.780039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.780039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.780039 (E_RNA) where: Base-Base interactions energy: -40.097 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.442 local terms energy: -107.240576 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: 3.593 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -560.618700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618700 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -165.280 Base-Backbone interact. energy: -1.954 local terms energy: -201.200400 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -60.280 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -569.655929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655929 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.135 local terms energy: -192.284804 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -543.630775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630775 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.132 local terms energy: -179.790098 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -53.487 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -475.036199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.036199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036199 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -137.956 Base-Backbone interact. energy: 0.376 local terms energy: -162.893149 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -440.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.807617 (E_RNA) where: Base-Base interactions energy: -299.285 where: short stacking energy: -111.742 Base-Backbone interact. energy: 1.314 local terms energy: -142.836520 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -34.857 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -337.354446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354446 (E_RNA) where: Base-Base interactions energy: -197.531 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.333 local terms energy: -139.490935 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -21.878 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -318.850830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.850830 (E_RNA) where: Base-Base interactions energy: -177.036 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.209 local terms energy: -141.605360 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -170.919520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.919520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.919520 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -37.737 Base-Backbone interact. energy: -0.413 local terms energy: -107.662003 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -2.717 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -200.169771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.169771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.169771 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -49.094 Base-Backbone interact. energy: -1.114 local terms energy: -113.963900 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.341 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -165.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.833375 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -34.510 Base-Backbone interact. energy: 1.359 local terms energy: -106.398784 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 3.732 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -567.576735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576735 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -161.084 Base-Backbone interact. energy: -1.251 local terms energy: -200.665806 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -560.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687285 (E_RNA) where: Base-Base interactions energy: -371.904 where: short stacking energy: -154.799 Base-Backbone interact. energy: -1.206 local terms energy: -187.577357 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -46.195 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -529.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815611 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.077 local terms energy: -174.545410 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -474.628434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628434 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.312 local terms energy: -161.233374 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -38.538 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -458.420377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.420377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.420377 (E_RNA) where: Base-Base interactions energy: -288.106 where: short stacking energy: -130.778 Base-Backbone interact. energy: -2.896 local terms energy: -167.418368 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -328.966192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966192 (E_RNA) where: Base-Base interactions energy: -200.888 where: short stacking energy: -100.612 Base-Backbone interact. energy: 0.467 local terms energy: -128.544406 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -300.339017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.339017 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.075 local terms energy: -137.167337 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -18.632 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -191.338075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.338075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.338075 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -44.300 Base-Backbone interact. energy: 2.375 local terms energy: -99.686465 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: 6.503 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -182.816427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.816427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.816427 (E_RNA) where: Base-Base interactions energy: -59.962 where: short stacking energy: -50.189 Base-Backbone interact. energy: 0.101 local terms energy: -122.955132 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.285 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -164.546891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.546891 (E_RNA) where: Base-Base interactions energy: -54.640 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.033 local terms energy: -109.873903 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -0.791 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.069969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069969 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.350 local terms energy: -197.371358 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -57.215 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -558.220338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220338 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.800 local terms energy: -198.013453 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -57.833 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -540.092124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092124 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.927 local terms energy: -191.823813 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -53.317 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -488.185476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.185476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185476 (E_RNA) where: Base-Base interactions energy: -308.645 where: short stacking energy: -128.226 Base-Backbone interact. energy: -0.151 local terms energy: -179.389623 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -467.949750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949750 (E_RNA) where: Base-Base interactions energy: -292.399 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.100 local terms energy: -175.450032 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -318.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393958 (E_RNA) where: Base-Base interactions energy: -181.838 where: short stacking energy: -75.411 Base-Backbone interact. energy: 1.045 local terms energy: -137.601199 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -276.075481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.075481 (E_RNA) where: Base-Base interactions energy: -134.475 where: short stacking energy: -78.147 Base-Backbone interact. energy: -1.452 local terms energy: -140.148595 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -174.236886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.236886 (E_RNA) where: Base-Base interactions energy: -50.234 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.780 local terms energy: -123.223449 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -154.019150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.019150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.019150 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -44.959 Base-Backbone interact. energy: -0.726 local terms energy: -82.114750 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -154.697539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.697539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.697539 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -40.605 Base-Backbone interact. energy: -0.737 local terms energy: -110.069188 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: 3.368 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -592.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989547 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.511 local terms energy: -193.713792 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -561.944386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944386 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.472 local terms energy: -188.759924 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -59.568 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -529.458360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.458360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458360 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.319 local terms energy: -184.512115 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -487.106518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106518 (E_RNA) where: Base-Base interactions energy: -302.160 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.761 local terms energy: -184.185163 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -467.343467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.343467 (E_RNA) where: Base-Base interactions energy: -300.139 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.189 local terms energy: -167.015636 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -305.799319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.799319 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -81.545 Base-Backbone interact. energy: 0.656 local terms energy: -128.040526 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -12.044 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -332.191004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.191004 (E_RNA) where: Base-Base interactions energy: -190.035 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.558 local terms energy: -141.597322 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -181.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.237895 (E_RNA) where: Base-Base interactions energy: -63.364 where: short stacking energy: -54.838 Base-Backbone interact. energy: -0.144 local terms energy: -117.729801 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -163.905199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.905199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.905199 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.671 local terms energy: -102.801659 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -0.076 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -154.313687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.313687 (E_RNA) where: Base-Base interactions energy: -55.781 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.305 local terms energy: -98.227700 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -586.841520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.841520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841520 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.998 local terms energy: -186.859741 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -53.353 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -552.074890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074890 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.463 local terms energy: -196.081519 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -536.413118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413118 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.466 local terms energy: -182.732512 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.672 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: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -481.662963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.662963 (E_RNA) where: Base-Base interactions energy: -315.690 where: short stacking energy: -129.202 Base-Backbone interact. energy: -1.535 local terms energy: -164.437874 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -477.714194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.714194 (E_RNA) where: Base-Base interactions energy: -309.875 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.879 local terms energy: -166.959624 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -318.213290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.213290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.213290 (E_RNA) where: Base-Base interactions energy: -181.543 where: short stacking energy: -78.032 Base-Backbone interact. energy: 1.321 local terms energy: -137.990624 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -18.007 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -310.747875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.747875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.747875 (E_RNA) where: Base-Base interactions energy: -171.380 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.425 local terms energy: -138.942903 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -24.628 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -175.547154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.547154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.547154 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.902 local terms energy: -126.081971 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -176.333465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.333465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333465 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.959 local terms energy: -120.049637 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: 4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -165.124959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.124959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.124959 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -39.223 Base-Backbone interact. energy: -1.398 local terms energy: -114.133197 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -588.395770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395770 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.584 local terms energy: -190.928775 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -51.082 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -535.062190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062190 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -150.672 Base-Backbone interact. energy: -1.330 local terms energy: -187.862869 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -533.198579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.198579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198579 (E_RNA) where: Base-Base interactions energy: -338.251 where: short stacking energy: -146.440 Base-Backbone interact. energy: -1.114 local terms energy: -193.833024 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -492.793636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793636 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.700 local terms energy: -177.628260 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -459.682719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.682719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.682719 (E_RNA) where: Base-Base interactions energy: -293.529 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.346 local terms energy: -165.807657 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -27.733 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -317.866728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.866728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866728 (E_RNA) where: Base-Base interactions energy: -186.133 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.326 local terms energy: -131.408527 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -18.562 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -316.571624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.571624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.571624 (E_RNA) where: Base-Base interactions energy: -177.275 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.326 local terms energy: -138.970435 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -13.135 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -175.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.275221 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -41.616 Base-Backbone interact. energy: -1.107 local terms energy: -112.041008 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -171.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.712009 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.571 local terms energy: -113.035800 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: 7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -146.134418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.134418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134418 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.659 local terms energy: -91.671279 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -578.473334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.473334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473334 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.730 local terms energy: -197.015877 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -525.346219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.346219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346219 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -146.552 Base-Backbone interact. energy: 0.270 local terms energy: -177.491151 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -496.066644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066644 (E_RNA) where: Base-Base interactions energy: -325.212 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.989 local terms energy: -169.864944 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.336 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -460.990865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.990865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.990865 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -124.209 Base-Backbone interact. energy: 1.123 local terms energy: -172.806835 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -473.766385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766385 (E_RNA) where: Base-Base interactions energy: -310.460 where: short stacking energy: -127.549 Base-Backbone interact. energy: -1.267 local terms energy: -162.038911 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -37.684 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: 64 Temperature: 1.150000 Total energy: -314.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408824 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -82.393 Base-Backbone interact. energy: -1.728 local terms energy: -157.209465 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -23.183 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -318.578775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.578775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578775 (E_RNA) where: Base-Base interactions energy: -187.483 where: short stacking energy: -90.197 Base-Backbone interact. energy: 1.245 local terms energy: -132.340640 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -174.911814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.911814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.911814 (E_RNA) where: Base-Base interactions energy: -78.578 where: short stacking energy: -48.472 Base-Backbone interact. energy: 0.845 local terms energy: -97.178304 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -22.731 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -163.458211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.458211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.458211 (E_RNA) where: Base-Base interactions energy: -50.805 where: short stacking energy: -35.972 Base-Backbone interact. energy: 2.296 local terms energy: -114.949629 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -24.760 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -164.175470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.175470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.175470 (E_RNA) where: Base-Base interactions energy: -53.562 where: short stacking energy: -43.033 Base-Backbone interact. energy: -1.095 local terms energy: -109.518586 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: 7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -569.023704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023704 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.214 local terms energy: -190.288234 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -543.466214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.466214 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.782 local terms energy: -183.573799 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -54.374 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -493.566480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.566480 (E_RNA) where: Base-Base interactions energy: -304.692 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.551 local terms energy: -188.323966 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -45.953 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -490.012278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.012278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012278 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -132.570 Base-Backbone interact. energy: -1.025 local terms energy: -188.589908 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -459.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.727404 (E_RNA) where: Base-Base interactions energy: -302.068 where: short stacking energy: -119.760 Base-Backbone interact. energy: 0.824 local terms energy: -158.483998 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -325.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.348212 (E_RNA) where: Base-Base interactions energy: -179.667 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.138 local terms energy: -145.543017 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -16.599 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -350.172122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172122 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.700 local terms energy: -161.607155 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -18.419 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -167.450109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.450109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.450109 (E_RNA) where: Base-Base interactions energy: -54.398 where: short stacking energy: -36.881 Base-Backbone interact. energy: -1.456 local terms energy: -111.595645 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: 7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -157.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.892592 (E_RNA) where: Base-Base interactions energy: -31.887 where: short stacking energy: -27.156 Base-Backbone interact. energy: -1.074 local terms energy: -124.930851 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -156.929635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.929635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.929635 (E_RNA) where: Base-Base interactions energy: -60.991 where: short stacking energy: -54.096 Base-Backbone interact. energy: 1.849 local terms energy: -97.788008 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: 2.301 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -593.489524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489524 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -166.667 Base-Backbone interact. energy: -1.188 local terms energy: -199.968998 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.629 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -549.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892347 (E_RNA) where: Base-Base interactions energy: -350.193 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.740 local terms energy: -198.959558 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -513.919619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919619 (E_RNA) where: Base-Base interactions energy: -320.362 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.436 local terms energy: -193.121670 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -479.056668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056668 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.074 local terms energy: -182.632692 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -472.080538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.080538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080538 (E_RNA) where: Base-Base interactions energy: -300.275 where: short stacking energy: -136.106 Base-Backbone interact. energy: -1.456 local terms energy: -170.349207 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -44.893 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -343.370603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.370603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.370603 (E_RNA) where: Base-Base interactions energy: -193.955 where: short stacking energy: -92.641 Base-Backbone interact. energy: 0.972 local terms energy: -150.387728 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -23.258 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -317.176185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176185 (E_RNA) where: Base-Base interactions energy: -178.397 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.610 local terms energy: -138.169529 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -18.731 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -174.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.268174 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.957 local terms energy: -108.177337 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -0.903 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -174.797933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.797933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.797933 (E_RNA) where: Base-Base interactions energy: -68.404 where: short stacking energy: -37.173 Base-Backbone interact. energy: -0.121 local terms energy: -106.273464 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -158.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.662883 (E_RNA) where: Base-Base interactions energy: -50.294 where: short stacking energy: -42.895 Base-Backbone interact. energy: 0.990 local terms energy: -109.358438 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -18.290 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.985070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985070 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.204 local terms energy: -194.509784 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -545.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.312042 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.189 local terms energy: -194.855728 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -516.544966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.544966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544966 (E_RNA) where: Base-Base interactions energy: -314.016 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.225 local terms energy: -202.303801 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -461.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.528409 (E_RNA) where: Base-Base interactions energy: -302.097 where: short stacking energy: -123.201 Base-Backbone interact. energy: 0.303 local terms energy: -159.734221 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -458.144748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.144748 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.837 local terms energy: -162.071862 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -321.842678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.842678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842678 (E_RNA) where: Base-Base interactions energy: -169.510 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.272 local terms energy: -152.059963 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -271.964717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.964717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.964717 (E_RNA) where: Base-Base interactions energy: -129.303 where: short stacking energy: -67.251 Base-Backbone interact. energy: 0.787 local terms energy: -143.448706 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -168.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.193786 (E_RNA) where: Base-Base interactions energy: -60.732 where: short stacking energy: -47.941 Base-Backbone interact. energy: 1.614 local terms energy: -109.075132 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -168.110431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.110431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.110431 (E_RNA) where: Base-Base interactions energy: -58.351 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.035 local terms energy: -109.724156 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -148.282517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.282517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.282517 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -46.442 Base-Backbone interact. energy: 1.059 local terms energy: -98.306702 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -581.768592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768592 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.953 local terms energy: -183.537968 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -45.169 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -526.280141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280141 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.279 local terms energy: -185.700092 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -48.871 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -503.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.894435 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.546 local terms energy: -192.772566 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -51.291 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -474.806051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.806051 (E_RNA) where: Base-Base interactions energy: -306.456 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.085 local terms energy: -168.264430 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -432.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467511 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.914 local terms energy: -153.492749 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -32.466 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -330.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524967 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -86.040 Base-Backbone interact. energy: -1.893 local terms energy: -152.041611 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -12.523 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: 68 Temperature: 1.200000 Total energy: -300.726137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.726137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.726137 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.181 local terms energy: -133.664954 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -173.849899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.849899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.849899 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -50.778 Base-Backbone interact. energy: -0.866 local terms energy: -119.798572 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -160.141228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.141228 (E_RNA) where: Base-Base interactions energy: -66.930 where: short stacking energy: -41.547 Base-Backbone interact. energy: -1.211 local terms energy: -92.000169 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.429 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -151.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.538173 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -39.233 Base-Backbone interact. energy: -1.828 local terms energy: -93.838661 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -592.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351054 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.376 local terms energy: -184.115875 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -52.463 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -538.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779472 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.227 local terms energy: -186.386930 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -501.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.065595 (E_RNA) where: Base-Base interactions energy: -316.909 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.521 local terms energy: -183.635727 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -487.651147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651147 (E_RNA) where: Base-Base interactions energy: -315.419 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.252 local terms energy: -171.980015 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -38.613 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: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -441.597395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.597395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.597395 (E_RNA) where: Base-Base interactions energy: -276.340 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.870 local terms energy: -164.386861 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -332.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158746 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.976 local terms energy: -150.366138 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -321.907352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.907352 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -75.345 Base-Backbone interact. energy: 0.242 local terms energy: -132.645760 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.342 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -188.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.990447 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.694 local terms energy: -116.661507 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -172.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.646468 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -64.240 Base-Backbone interact. energy: 0.685 local terms energy: -102.060259 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -163.264975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.264975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.264975 (E_RNA) where: Base-Base interactions energy: -57.323 where: short stacking energy: -30.563 Base-Backbone interact. energy: 0.072 local terms energy: -106.013552 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -595.638299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638299 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.091 local terms energy: -197.209184 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -548.899445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899445 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.685 local terms energy: -176.091727 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -490.121924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121924 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.435 local terms energy: -165.932139 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -34.205 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -494.166215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.166215 (E_RNA) where: Base-Base interactions energy: -308.719 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.338 local terms energy: -185.108840 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -456.277630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.277630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.277630 (E_RNA) where: Base-Base interactions energy: -302.815 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.504 local terms energy: -152.958748 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -33.996 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -298.857575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.857575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.857575 (E_RNA) where: Base-Base interactions energy: -171.377 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.040 local terms energy: -127.440634 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.440 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -316.502912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.502912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.502912 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -81.772 Base-Backbone interact. energy: 0.161 local terms energy: -140.604972 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -269.137945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.137945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.137945 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.322 local terms energy: -135.393302 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -18.895 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -171.831547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.831547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.831547 (E_RNA) where: Base-Base interactions energy: -69.548 where: short stacking energy: -55.898 Base-Backbone interact. energy: -1.079 local terms energy: -101.204760 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: 6.219 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -139.049150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.049150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.049150 (E_RNA) where: Base-Base interactions energy: -29.262 where: short stacking energy: -23.408 Base-Backbone interact. energy: -0.926 local terms energy: -108.860868 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: 13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -604.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.596930 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -155.178 Base-Backbone interact. energy: -2.133 local terms energy: -195.689441 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -544.077186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077186 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.457 local terms energy: -185.407692 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -45.900 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -459.365040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.365040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.365040 (E_RNA) where: Base-Base interactions energy: -285.037 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.260 local terms energy: -174.067634 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -487.784247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.784247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.784247 (E_RNA) where: Base-Base interactions energy: -306.027 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.119 local terms energy: -181.638287 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -43.157 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -461.708150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708150 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.842 local terms energy: -168.283852 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -32.839 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -363.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898549 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -94.352 Base-Backbone interact. energy: -1.237 local terms energy: -159.625749 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -290.942742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.942742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.942742 (E_RNA) where: Base-Base interactions energy: -159.940 where: short stacking energy: -87.426 Base-Backbone interact. energy: 0.190 local terms energy: -131.192735 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -263.526462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.526462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.526462 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -77.949 Base-Backbone interact. energy: 0.828 local terms energy: -123.791891 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -10.270 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: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -161.886444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.886444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.886444 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -39.381 Base-Backbone interact. energy: -1.921 local terms energy: -107.898417 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: 11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -146.021254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.021254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.021254 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.806 local terms energy: -106.225469 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: 5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -590.151241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151241 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.729 local terms energy: -197.070663 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -546.716255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716255 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.833 local terms energy: -178.767113 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -499.148306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.148306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148306 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -139.754 Base-Backbone interact. energy: -1.275 local terms energy: -190.282983 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.051 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -462.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.870378 (E_RNA) where: Base-Base interactions energy: -294.674 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.087 local terms energy: -168.109238 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -435.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593275 (E_RNA) where: Base-Base interactions energy: -276.118 where: short stacking energy: -118.804 Base-Backbone interact. energy: -1.184 local terms energy: -158.290755 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.540 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -315.914247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.914247 (E_RNA) where: Base-Base interactions energy: -172.814 where: short stacking energy: -97.322 Base-Backbone interact. energy: 1.040 local terms energy: -144.140441 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -276.604454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.604454 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.741 local terms energy: -134.726427 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -13.390 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -218.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.952639 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.845 local terms energy: -116.468402 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -169.562487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.562487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.562487 (E_RNA) where: Base-Base interactions energy: -62.872 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.675 local terms energy: -106.015327 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -142.737328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.737328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.737328 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.418 local terms energy: -81.784374 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -1.846 tors. eta vs tors. theta energy: 5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.999974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.999974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999974 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -170.289 Base-Backbone interact. energy: -1.404 local terms energy: -200.506222 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -533.082647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082647 (E_RNA) where: Base-Base interactions energy: -344.578 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.190 local terms energy: -188.315440 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.548 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -533.920898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920898 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.336 local terms energy: -181.706283 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -477.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.961304 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.888 local terms energy: -163.713069 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -447.524112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.524112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.524112 (E_RNA) where: Base-Base interactions energy: -291.237 where: short stacking energy: -118.078 Base-Backbone interact. energy: 0.068 local terms energy: -156.354478 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -34.996 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -327.870487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.870487 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -90.431 Base-Backbone interact. energy: 1.828 local terms energy: -134.398776 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -302.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797236 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.104 local terms energy: -132.123750 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -244.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.113035 (E_RNA) where: Base-Base interactions energy: -131.999 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.553 local terms energy: -111.560139 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -12.167 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -177.109707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109707 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -40.305 Base-Backbone interact. energy: 0.854 local terms energy: -118.305498 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: 3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -145.108066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.108066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.108066 (E_RNA) where: Base-Base interactions energy: -52.487 where: short stacking energy: -38.579 Base-Backbone interact. energy: 1.887 local terms energy: -94.507850 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.433 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.915134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915134 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -151.765 Base-Backbone interact. energy: 0.642 local terms energy: -196.385820 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.057 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -535.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830474 (E_RNA) where: Base-Base interactions energy: -346.299 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.489 local terms energy: -189.042625 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -507.843106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.843106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843106 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.121 local terms energy: -189.611095 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.342 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -456.278453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.278453 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.271 local terms energy: -154.789490 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -484.146063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146063 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.218 local terms energy: -165.498783 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -38.542 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -407.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.277222 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -110.909 Base-Backbone interact. energy: -1.864 local terms energy: -149.588298 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -300.332156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.332156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.332156 (E_RNA) where: Base-Base interactions energy: -167.789 where: short stacking energy: -78.571 Base-Backbone interact. energy: 0.834 local terms energy: -133.377919 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -215.350295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.350295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.350295 (E_RNA) where: Base-Base interactions energy: -109.925 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.857 local terms energy: -104.568657 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -175.643141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.643141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.643141 (E_RNA) where: Base-Base interactions energy: -61.125 where: short stacking energy: -58.976 Base-Backbone interact. energy: 0.613 local terms energy: -115.131008 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -155.779280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.779280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.779280 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.345 local terms energy: -108.361055 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: 5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -602.653932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653932 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -165.674 Base-Backbone interact. energy: -1.219 local terms energy: -189.367943 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -48.105 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -534.268342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268342 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.418 local terms energy: -181.112765 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -507.038341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038341 (E_RNA) where: Base-Base interactions energy: -335.470 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.564 local terms energy: -171.003797 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -41.459 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -447.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.285956 (E_RNA) where: Base-Base interactions energy: -281.111 where: short stacking energy: -105.554 Base-Backbone interact. energy: -1.088 local terms energy: -165.086931 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -24.081 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -434.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.687294 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -120.182 Base-Backbone interact. energy: -1.778 local terms energy: -146.843254 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -407.201854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.201854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.201854 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -113.766 Base-Backbone interact. energy: 0.979 local terms energy: -153.527136 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -29.217 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -337.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.057631 (E_RNA) where: Base-Base interactions energy: -193.135 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.818 local terms energy: -143.104164 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -16.810 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -224.029765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.029765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.029765 (E_RNA) where: Base-Base interactions energy: -111.749 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.217 local terms energy: -112.064156 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -1.375 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: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -176.002064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.002064 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -51.962 Base-Backbone interact. energy: 0.521 local terms energy: -121.872928 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.038 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -160.655019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.655019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.655019 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -45.394 Base-Backbone interact. energy: 1.949 local terms energy: -114.724855 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.572179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572179 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -157.551 Base-Backbone interact. energy: 1.420 local terms energy: -200.694406 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -536.686523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686523 (E_RNA) where: Base-Base interactions energy: -336.054 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.927 local terms energy: -199.705487 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -465.513165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.513165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513165 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -124.117 Base-Backbone interact. energy: -1.388 local terms energy: -158.952252 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -36.385 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -499.171436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.171436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171436 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.824 local terms energy: -183.439476 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -462.155647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.155647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.155647 (E_RNA) where: Base-Base interactions energy: -299.612 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.399 local terms energy: -162.144462 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -36.829 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: 76 Temperature: 1.150000 Total energy: -388.089746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.089746 (E_RNA) where: Base-Base interactions energy: -247.967 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.370 local terms energy: -139.753431 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -292.848324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.848324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.848324 (E_RNA) where: Base-Base interactions energy: -170.088 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.005 local terms energy: -122.755873 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -226.183817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.183817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.183817 (E_RNA) where: Base-Base interactions energy: -117.590 where: short stacking energy: -71.941 Base-Backbone interact. energy: -0.071 local terms energy: -108.523311 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -161.524021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.524021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.524021 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -39.527 Base-Backbone interact. energy: -0.724 local terms energy: -121.272853 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -155.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.795361 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -39.649 Base-Backbone interact. energy: 0.110 local terms energy: -109.125210 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -2.701 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -601.845361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845361 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -162.668 Base-Backbone interact. energy: 0.045 local terms energy: -188.011188 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -545.911375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911375 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -152.064 Base-Backbone interact. energy: -1.373 local terms energy: -190.155623 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -473.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.733743 (E_RNA) where: Base-Base interactions energy: -301.646 where: short stacking energy: -134.452 Base-Backbone interact. energy: 1.980 local terms energy: -174.067897 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -35.886 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -488.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523891 (E_RNA) where: Base-Base interactions energy: -318.486 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.005 local terms energy: -170.032713 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -23.431 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -450.842573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.842573 (E_RNA) where: Base-Base interactions energy: -299.390 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.829 local terms energy: -150.623450 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -32.391 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -404.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.986190 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.642 local terms energy: -142.296839 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -296.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.296276 (E_RNA) where: Base-Base interactions energy: -161.002 where: short stacking energy: -82.741 Base-Backbone interact. energy: -1.278 local terms energy: -134.016797 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -271.072302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.072302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.072302 (E_RNA) where: Base-Base interactions energy: -178.352 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.688 local terms energy: -92.031841 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -8.999 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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -181.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.108375 (E_RNA) where: Base-Base interactions energy: -80.947 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.341 local terms energy: -99.820625 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.829 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: 77 Temperature: 1.350000 Total energy: -158.915932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.915932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.915932 (E_RNA) where: Base-Base interactions energy: -40.155 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.458 local terms energy: -118.303237 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: 0.479 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -590.883023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883023 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -154.140 Base-Backbone interact. energy: 0.976 local terms energy: -189.151161 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -46.092 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -528.020484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.020484 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.107 local terms energy: -191.994506 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -502.308298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308298 (E_RNA) where: Base-Base interactions energy: -325.583 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.899 local terms energy: -175.826747 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -43.291 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -462.681212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.681212 (E_RNA) where: Base-Base interactions energy: -296.363 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.458 local terms energy: -165.860171 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -396.345807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.345807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.345807 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.130 local terms energy: -152.166443 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -436.260086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260086 (E_RNA) where: Base-Base interactions energy: -273.895 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.167 local terms energy: -162.197965 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -291.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.408710 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -80.964 Base-Backbone interact. energy: -1.146 local terms energy: -124.120047 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -10.460 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -294.111415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111415 (E_RNA) where: Base-Base interactions energy: -161.827 where: short stacking energy: -79.802 Base-Backbone interact. energy: -0.132 local terms energy: -132.152477 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -15.644 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -156.069428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.069428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.069428 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -24.433 Base-Backbone interact. energy: 1.386 local terms energy: -112.182737 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.082 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -161.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.828040 (E_RNA) where: Base-Base interactions energy: -57.372 where: short stacking energy: -45.211 Base-Backbone interact. energy: 1.232 local terms energy: -105.688109 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 5.789 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441418 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -156.651 Base-Backbone interact. energy: -1.890 local terms energy: -181.285157 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -550.887157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.887157 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -155.899 Base-Backbone interact. energy: -1.344 local terms energy: -194.449000 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.028 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: 79 Temperature: 1.000000 Total energy: -500.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056598 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -127.656 Base-Backbone interact. energy: -2.315 local terms energy: -190.157091 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -46.768 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -484.926037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.926037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.926037 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -119.699 Base-Backbone interact. energy: -1.320 local terms energy: -169.358821 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -32.890 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -412.863607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.863607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.863607 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -104.981 Base-Backbone interact. energy: -1.139 local terms energy: -156.801297 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -424.056714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.056714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.056714 (E_RNA) where: Base-Base interactions energy: -266.461 where: short stacking energy: -113.758 Base-Backbone interact. energy: 0.097 local terms energy: -157.692321 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -297.259666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.259666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.259666 (E_RNA) where: Base-Base interactions energy: -167.836 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.917 local terms energy: -128.506710 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -15.941 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -282.865189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.865189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865189 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -77.747 Base-Backbone interact. energy: -0.650 local terms energy: -115.590590 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -9.158 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -157.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.746962 (E_RNA) where: Base-Base interactions energy: -56.533 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.490 local terms energy: -100.724420 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: 15.828 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: 79 Temperature: 1.350000 Total energy: -178.252438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.252438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.252438 (E_RNA) where: Base-Base interactions energy: -75.241 where: short stacking energy: -44.550 Base-Backbone interact. energy: 0.138 local terms energy: -103.149483 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 4.942 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -591.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185304 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -152.307 Base-Backbone interact. energy: 0.110 local terms energy: -193.417331 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -44.572 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -534.560670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.560670 (E_RNA) where: Base-Base interactions energy: -343.786 where: short stacking energy: -138.722 Base-Backbone interact. energy: -2.604 local terms energy: -188.170516 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -462.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372978 (E_RNA) where: Base-Base interactions energy: -288.086 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.623 local terms energy: -173.664737 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -33.604 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -460.695376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.695376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695376 (E_RNA) where: Base-Base interactions energy: -291.562 where: short stacking energy: -134.283 Base-Backbone interact. energy: -1.056 local terms energy: -168.077373 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -449.883019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.883019 (E_RNA) where: Base-Base interactions energy: -281.885 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.319 local terms energy: -167.678920 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -40.454 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -394.653722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.653722 (E_RNA) where: Base-Base interactions energy: -250.437 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.261 local terms energy: -143.956081 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -30.446 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -306.393703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.393703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.393703 (E_RNA) where: Base-Base interactions energy: -175.915 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.718 local terms energy: -129.760732 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -12.042 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -295.738069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738069 (E_RNA) where: Base-Base interactions energy: -161.424 where: short stacking energy: -82.203 Base-Backbone interact. energy: 0.487 local terms energy: -134.801715 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -15.873 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -177.721528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.721528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.721528 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -56.453 Base-Backbone interact. energy: 0.637 local terms energy: -117.893751 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -145.148506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.148506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.148506 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.759 local terms energy: -102.671693 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: 7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.350541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350541 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.574 local terms energy: -191.774404 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -531.901344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901344 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -136.840 Base-Backbone interact. energy: 0.491 local terms energy: -180.096147 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -495.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183696 (E_RNA) where: Base-Base interactions energy: -319.140 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.925 local terms energy: -175.118660 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -461.012757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012757 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.147 local terms energy: -179.008008 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -456.756816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.756816 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.120 local terms energy: -178.335324 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.065 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -397.846049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.846049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.846049 (E_RNA) where: Base-Base interactions energy: -248.469 where: short stacking energy: -109.745 Base-Backbone interact. energy: -1.244 local terms energy: -148.133841 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -24.893 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -304.284502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.284502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.284502 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -62.116 Base-Backbone interact. energy: 1.677 local terms energy: -153.461798 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -14.576 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -314.841002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841002 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -75.180 Base-Backbone interact. energy: 4.435 local terms energy: -139.033555 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -16.644 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -167.540946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.540946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540946 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.757 local terms energy: -98.537357 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -160.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.059018 (E_RNA) where: Base-Base interactions energy: -50.067 where: short stacking energy: -41.954 Base-Backbone interact. energy: 0.152 local terms energy: -110.143686 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -0.962 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516340 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.728 local terms energy: -194.344846 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -48.482 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -518.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300516 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -136.148 Base-Backbone interact. energy: -1.045 local terms energy: -189.427259 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -471.133279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.133279 (E_RNA) where: Base-Base interactions energy: -303.373 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.183 local terms energy: -167.576949 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.979 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -479.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482790 (E_RNA) where: Base-Base interactions energy: -299.954 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.369 local terms energy: -179.159786 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -46.717 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -446.909402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.909402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.909402 (E_RNA) where: Base-Base interactions energy: -280.107 where: short stacking energy: -125.053 Base-Backbone interact. energy: -0.192 local terms energy: -166.610513 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -409.972318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.972318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.972318 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -115.328 Base-Backbone interact. energy: 0.620 local terms energy: -146.745869 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -26.658 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -345.082224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.082224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.082224 (E_RNA) where: Base-Base interactions energy: -226.868 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.275 local terms energy: -117.939349 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -16.294 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -285.540380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.540380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.540380 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.845 local terms energy: -123.156317 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -170.808383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.808383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.808383 (E_RNA) where: Base-Base interactions energy: -56.658 where: short stacking energy: -46.978 Base-Backbone interact. energy: -1.112 local terms energy: -113.038518 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -156.029487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.029487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.029487 (E_RNA) where: Base-Base interactions energy: -55.792 where: short stacking energy: -36.500 Base-Backbone interact. energy: -0.619 local terms energy: -99.618367 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: 10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -597.551195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551195 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -159.232 Base-Backbone interact. energy: -1.074 local terms energy: -189.826882 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -44.391 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -518.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071436 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.848 local terms energy: -173.134993 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -438.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253693 (E_RNA) where: Base-Base interactions energy: -279.652 where: short stacking energy: -117.978 Base-Backbone interact. energy: -2.115 local terms energy: -156.486434 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -448.897816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.897816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897816 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.096 local terms energy: -172.438032 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -435.070751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.070751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.070751 (E_RNA) where: Base-Base interactions energy: -286.394 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.285 local terms energy: -148.390994 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -47.002 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -399.176196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176196 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -109.008 Base-Backbone interact. energy: 0.951 local terms energy: -140.829066 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -23.912 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -370.616474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.616474 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.167 local terms energy: -143.757787 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -29.332 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -300.763231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.763231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.763231 (E_RNA) where: Base-Base interactions energy: -185.315 where: short stacking energy: -93.831 Base-Backbone interact. energy: 0.009 local terms energy: -115.457232 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -12.867 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: 83 Temperature: 1.300000 Total energy: -239.194155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.194155 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -58.600 Base-Backbone interact. energy: 2.278 local terms energy: -116.068967 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.127 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -152.888525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.888525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.888525 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.026 local terms energy: -108.763824 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: 5.095 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -599.854544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.854544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854544 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -158.830 Base-Backbone interact. energy: 0.327 local terms energy: -195.782034 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -52.721 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -541.286490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.286490 (E_RNA) where: Base-Base interactions energy: -346.980 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.371 local terms energy: -193.935135 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -462.044414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044414 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -127.872 Base-Backbone interact. energy: 1.606 local terms energy: -156.667123 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -440.922595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.922595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.922595 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.748 local terms energy: -168.499936 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -36.841 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -431.300418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.300418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.300418 (E_RNA) where: Base-Base interactions energy: -276.225 where: short stacking energy: -121.112 Base-Backbone interact. energy: -1.052 local terms energy: -154.023839 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.291 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -403.179269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.179269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179269 (E_RNA) where: Base-Base interactions energy: -238.326 where: short stacking energy: -111.870 Base-Backbone interact. energy: -1.000 local terms energy: -163.853022 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -37.388 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -300.318859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.318859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.318859 (E_RNA) where: Base-Base interactions energy: -160.043 where: short stacking energy: -81.288 Base-Backbone interact. energy: -1.025 local terms energy: -139.250735 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -20.555 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -292.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.899895 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.893 local terms energy: -129.282634 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -237.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926718 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.178 local terms energy: -119.942639 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -165.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282543 (E_RNA) where: Base-Base interactions energy: -59.899 where: short stacking energy: -29.260 Base-Backbone interact. energy: -1.416 local terms energy: -103.967438 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: 2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053732 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.648 local terms energy: -190.166277 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -26.752 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -526.893658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.893658 (E_RNA) where: Base-Base interactions energy: -342.231 where: short stacking energy: -148.579 Base-Backbone interact. energy: -1.467 local terms energy: -183.195743 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -29.474 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -463.014205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.014205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.014205 (E_RNA) where: Base-Base interactions energy: -293.376 where: short stacking energy: -129.662 Base-Backbone interact. energy: 1.815 local terms energy: -171.453447 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.368 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -469.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911736 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -122.174 Base-Backbone interact. energy: -1.466 local terms energy: -164.549954 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -445.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979778 (E_RNA) where: Base-Base interactions energy: -291.268 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.101 local terms energy: -154.812930 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -403.998909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.998909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.998909 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.265 local terms energy: -151.512527 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -303.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.817441 (E_RNA) where: Base-Base interactions energy: -169.245 where: short stacking energy: -79.711 Base-Backbone interact. energy: 0.099 local terms energy: -134.672216 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -17.052 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -284.973029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.973029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.973029 (E_RNA) where: Base-Base interactions energy: -166.142 where: short stacking energy: -75.213 Base-Backbone interact. energy: -0.354 local terms energy: -118.476335 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -247.038994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.038994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.038994 (E_RNA) where: Base-Base interactions energy: -120.892 where: short stacking energy: -59.875 Base-Backbone interact. energy: -1.387 local terms energy: -124.760240 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.852 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: 85 Temperature: 1.350000 Total energy: -153.746795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.746795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.746795 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.620 local terms energy: -104.163257 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: 11.581 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -605.560781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.560781 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.824 local terms energy: -200.903040 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -528.957206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957206 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.961 local terms energy: -175.672585 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.090 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -441.342476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.342476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.342476 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.311 local terms energy: -178.375482 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -422.663499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.663499 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.631 local terms energy: -162.939202 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -26.413 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -434.839721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.839721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839721 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -129.114 Base-Backbone interact. energy: -0.896 local terms energy: -159.724649 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -35.729 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -411.008109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008109 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.438 local terms energy: -157.736470 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -27.428 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -341.942387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942387 (E_RNA) where: Base-Base interactions energy: -203.591 where: short stacking energy: -91.367 Base-Backbone interact. energy: 0.381 local terms energy: -138.731938 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -287.316497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.316497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316497 (E_RNA) where: Base-Base interactions energy: -171.439 where: short stacking energy: -76.324 Base-Backbone interact. energy: 1.292 local terms energy: -117.170157 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -3.926 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -289.644687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.644687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.644687 (E_RNA) where: Base-Base interactions energy: -180.331 where: short stacking energy: -79.602 Base-Backbone interact. energy: 2.847 local terms energy: -112.160777 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -158.743479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.743479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.743479 (E_RNA) where: Base-Base interactions energy: -63.189 where: short stacking energy: -47.667 Base-Backbone interact. energy: -1.734 local terms energy: -93.821315 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -579.542125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542125 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.393 local terms energy: -194.816602 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -47.834 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -544.437450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437450 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.496 local terms energy: -186.727921 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -453.849564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.849564 (E_RNA) where: Base-Base interactions energy: -280.646 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.749 local terms energy: -172.454313 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -430.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.306100 (E_RNA) where: Base-Base interactions energy: -279.324 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.323 local terms energy: -150.659556 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -389.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.169466 (E_RNA) where: Base-Base interactions energy: -239.148 where: short stacking energy: -118.693 Base-Backbone interact. energy: -1.228 local terms energy: -148.793202 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -29.949 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -403.108535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.108535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.108535 (E_RNA) where: Base-Base interactions energy: -246.194 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.106 local terms energy: -156.808500 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.637 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -345.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855288 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -94.059 Base-Backbone interact. energy: 1.982 local terms energy: -150.427866 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -283.066308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.066308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.066308 (E_RNA) where: Base-Base interactions energy: -157.770 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.305 local terms energy: -124.990646 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -281.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.145093 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.176 local terms energy: -132.568805 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -161.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.587726 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.596 local terms energy: -105.559889 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: 6.397 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -570.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154627 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -152.004 Base-Backbone interact. energy: -1.007 local terms energy: -180.079301 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -44.881 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -524.559838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.559838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559838 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -153.732 Base-Backbone interact. energy: -3.078 local terms energy: -188.761411 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -463.258406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.258406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.258406 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.191 local terms energy: -180.047998 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -441.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921787 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -126.374 Base-Backbone interact. energy: -1.339 local terms energy: -170.977910 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -34.402 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -399.279331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279331 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.456 local terms energy: -155.276337 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -24.684 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -410.651317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.651317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.651317 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -111.823 Base-Backbone interact. energy: 0.422 local terms energy: -162.212716 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -35.819 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -306.064833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.064833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.064833 (E_RNA) where: Base-Base interactions energy: -182.081 where: short stacking energy: -82.662 Base-Backbone interact. energy: -1.661 local terms energy: -122.323075 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -288.721516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.721516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.721516 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -85.216 Base-Backbone interact. energy: -1.691 local terms energy: -111.300451 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.417 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -281.726877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.726877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726877 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -56.242 Base-Backbone interact. energy: 0.025 local terms energy: -131.987480 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -11.049 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -163.126531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.126531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.126531 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -35.035 Base-Backbone interact. energy: 0.010 local terms energy: -124.918569 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -584.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106180 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -168.668 Base-Backbone interact. energy: -2.263 local terms energy: -190.362745 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -496.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279572 (E_RNA) where: Base-Base interactions energy: -312.079 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.764 local terms energy: -183.436721 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -464.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730414 (E_RNA) where: Base-Base interactions energy: -292.379 where: short stacking energy: -141.599 Base-Backbone interact. energy: -1.163 local terms energy: -171.188217 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -418.629625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.629625 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -124.589 Base-Backbone interact. energy: -1.269 local terms energy: -157.592518 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -391.128437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.128437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.128437 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -102.364 Base-Backbone interact. energy: -0.607 local terms energy: -158.488079 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -27.016 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -345.290047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.290047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.290047 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.975 local terms energy: -121.080667 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -389.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.663522 (E_RNA) where: Base-Base interactions energy: -248.089 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.236 local terms energy: -141.339164 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -34.186 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -287.068004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.068004 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -66.394 Base-Backbone interact. energy: -2.951 local terms energy: -132.323445 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -7.378 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -217.639415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.639415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.639415 (E_RNA) where: Base-Base interactions energy: -97.771 where: short stacking energy: -58.069 Base-Backbone interact. energy: 1.304 local terms energy: -121.172438 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -155.329952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.329952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.329952 (E_RNA) where: Base-Base interactions energy: -58.918 where: short stacking energy: -36.262 Base-Backbone interact. energy: 1.072 local terms energy: -97.484240 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -581.046236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046236 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -171.671 Base-Backbone interact. energy: 1.136 local terms energy: -192.715554 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -46.338 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -519.070515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070515 (E_RNA) where: Base-Base interactions energy: -318.745 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.577 local terms energy: -199.748175 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -31.383 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -469.566867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566867 (E_RNA) where: Base-Base interactions energy: -296.647 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.038 local terms energy: -172.882176 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.186 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -438.760738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.760738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.760738 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -119.686 Base-Backbone interact. energy: -1.361 local terms energy: -161.831683 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -401.228548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.228548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.228548 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -103.088 Base-Backbone interact. energy: 0.151 local terms energy: -161.616634 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -342.825273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.825273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.825273 (E_RNA) where: Base-Base interactions energy: -189.434 where: short stacking energy: -86.166 Base-Backbone interact. energy: -1.456 local terms energy: -151.934412 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -300.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627649 (E_RNA) where: Base-Base interactions energy: -161.079 where: short stacking energy: -79.273 Base-Backbone interact. energy: 1.847 local terms energy: -141.395079 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -17.754 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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -263.243835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.243835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.243835 (E_RNA) where: Base-Base interactions energy: -131.707 where: short stacking energy: -59.259 Base-Backbone interact. energy: -1.915 local terms energy: -129.622179 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -206.139783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.139783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.139783 (E_RNA) where: Base-Base interactions energy: -98.148 where: short stacking energy: -50.633 Base-Backbone interact. energy: 0.314 local terms energy: -108.306295 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: 3.274 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -255.844626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.844626 (E_RNA) where: Base-Base interactions energy: -140.055 where: short stacking energy: -63.514 Base-Backbone interact. energy: 1.163 local terms energy: -116.951976 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -5.098 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -589.557403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557403 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.308 local terms energy: -198.715178 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -26.571 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -471.022765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022765 (E_RNA) where: Base-Base interactions energy: -291.778 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.864 local terms energy: -178.380699 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -42.931 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -514.729266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729266 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.619 local terms energy: -198.258342 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -429.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.227847 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -111.754 Base-Backbone interact. energy: 0.727 local terms energy: -167.929318 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -28.172 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -419.483542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.483542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.483542 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -131.880 Base-Backbone interact. energy: -1.014 local terms energy: -157.334915 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -22.621 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -377.560600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.560600 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.443 local terms energy: -136.706197 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -382.504572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.504572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.504572 (E_RNA) where: Base-Base interactions energy: -226.323 where: short stacking energy: -110.195 Base-Backbone interact. energy: 0.255 local terms energy: -156.436497 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -223.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.449583 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -62.421 Base-Backbone interact. energy: -0.383 local terms energy: -126.126834 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -8.503 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -217.956379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.956379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956379 (E_RNA) where: Base-Base interactions energy: -97.154 where: short stacking energy: -50.049 Base-Backbone interact. energy: 0.622 local terms energy: -121.423784 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -5.210 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -262.339974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.339974 (E_RNA) where: Base-Base interactions energy: -154.443 where: short stacking energy: -69.267 Base-Backbone interact. energy: 1.890 local terms energy: -109.787331 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -588.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369140 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.822 local terms energy: -192.218732 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -475.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943219 (E_RNA) where: Base-Base interactions energy: -313.566 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.825 local terms energy: -161.552207 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -34.475 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -494.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070699 (E_RNA) where: Base-Base interactions energy: -317.632 where: short stacking energy: -149.291 Base-Backbone interact. energy: -1.302 local terms energy: -175.135958 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.785 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -450.965510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965510 (E_RNA) where: Base-Base interactions energy: -291.789 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.895 local terms energy: -158.281156 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.321 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -452.753500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753500 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.948 local terms energy: -172.934655 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -28.952 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -366.848483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848483 (E_RNA) where: Base-Base interactions energy: -237.100 where: short stacking energy: -111.937 Base-Backbone interact. energy: 1.105 local terms energy: -130.853697 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -26.130 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -373.293824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.293824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.293824 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -98.626 Base-Backbone interact. energy: 0.122 local terms energy: -138.930799 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -26.679 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -230.005914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.005914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.005914 (E_RNA) where: Base-Base interactions energy: -108.513 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.121 local terms energy: -121.371698 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -6.863 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: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -274.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672829 (E_RNA) where: Base-Base interactions energy: -144.270 where: short stacking energy: -68.055 Base-Backbone interact. energy: -1.135 local terms energy: -129.267953 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -147.120412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.120412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.120412 (E_RNA) where: Base-Base interactions energy: -49.691 where: short stacking energy: -33.653 Base-Backbone interact. energy: 0.675 local terms energy: -98.104011 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: 9.107 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -576.294440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294440 (E_RNA) where: Base-Base interactions energy: -384.889 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.082 local terms energy: -191.323263 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -53.054 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -517.992770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.992770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.992770 (E_RNA) where: Base-Base interactions energy: -319.965 where: short stacking energy: -138.517 Base-Backbone interact. energy: -1.258 local terms energy: -196.769955 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -48.683 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -494.688661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.688661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.688661 (E_RNA) where: Base-Base interactions energy: -325.900 where: short stacking energy: -146.923 Base-Backbone interact. energy: -1.104 local terms energy: -167.685052 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -449.126175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.126175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.126175 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.403 local terms energy: -172.279631 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -40.399 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -396.683552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.683552 (E_RNA) where: Base-Base interactions energy: -235.543 where: short stacking energy: -105.597 Base-Backbone interact. energy: -1.640 local terms energy: -159.500775 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -24.360 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -362.902649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.902649 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.519 local terms energy: -138.585561 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -372.214097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.214097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.214097 (E_RNA) where: Base-Base interactions energy: -238.273 where: short stacking energy: -102.850 Base-Backbone interact. energy: 1.306 local terms energy: -135.247794 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -292.487549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.487549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.487549 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -87.788 Base-Backbone interact. energy: -0.282 local terms energy: -129.422740 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -203.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.934069 (E_RNA) where: Base-Base interactions energy: -94.864 where: short stacking energy: -60.332 Base-Backbone interact. energy: -0.443 local terms energy: -108.626742 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -4.842 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: 93 Temperature: 1.350000 Total energy: -151.865887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.865887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.865887 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.180 local terms energy: -96.970567 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.169420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169420 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -150.719 Base-Backbone interact. energy: -1.312 local terms energy: -193.610944 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -508.677576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677576 (E_RNA) where: Base-Base interactions energy: -323.889 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.304 local terms energy: -184.484792 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -491.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583665 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.943 local terms energy: -182.953577 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -36.954 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -446.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.843407 (E_RNA) where: Base-Base interactions energy: -299.067 where: short stacking energy: -109.711 Base-Backbone interact. energy: -1.265 local terms energy: -146.510651 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -406.398517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.398517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.398517 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.392 local terms energy: -154.057457 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -351.796240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.796240 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.607 local terms energy: -123.490868 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.095 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -373.925848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.925848 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -100.514 Base-Backbone interact. energy: -1.051 local terms energy: -132.298513 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -281.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084254 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.613 local terms energy: -121.591529 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -201.952903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.952903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.952903 (E_RNA) where: Base-Base interactions energy: -75.744 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.231 local terms energy: -125.978258 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -7.478 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -191.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.068324 (E_RNA) where: Base-Base interactions energy: -76.629 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.600 local terms energy: -113.839626 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -585.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394531 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.604 local terms energy: -197.223881 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -50.017 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -502.897476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.897476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.897476 (E_RNA) where: Base-Base interactions energy: -314.556 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.133 local terms energy: -188.208863 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -44.533 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -503.149685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.149685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149685 (E_RNA) where: Base-Base interactions energy: -315.217 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.059 local terms energy: -187.873572 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.219 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -482.387869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387869 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -124.940 Base-Backbone interact. energy: 0.393 local terms energy: -175.630587 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -34.829 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -446.469038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.469038 (E_RNA) where: Base-Base interactions energy: -284.497 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.848 local terms energy: -161.123744 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -384.407018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.407018 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.368 local terms energy: -153.498279 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -21.521 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: 95 Temperature: 1.200000 Total energy: -348.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.354766 (E_RNA) where: Base-Base interactions energy: -215.894 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.772 local terms energy: -131.688915 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -18.820 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -274.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.185131 (E_RNA) where: Base-Base interactions energy: -130.521 where: short stacking energy: -65.599 Base-Backbone interact. energy: 0.510 local terms energy: -144.174550 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -164.376423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.376423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.376423 (E_RNA) where: Base-Base interactions energy: -68.206 where: short stacking energy: -36.176 Base-Backbone interact. energy: -1.343 local terms energy: -94.827908 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: 1.151 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -162.775808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.775808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.775808 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -37.506 Base-Backbone interact. energy: -1.038 local terms energy: -95.495575 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -8.857 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -582.273872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273872 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.066 local terms energy: -189.536995 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -514.983752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.983752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.983752 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -156.465 Base-Backbone interact. energy: -1.498 local terms energy: -176.913535 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -490.906413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.906413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.906413 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -142.058 Base-Backbone interact. energy: 1.487 local terms energy: -182.643014 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.321 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -498.117785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117785 (E_RNA) where: Base-Base interactions energy: -316.984 where: short stacking energy: -122.565 Base-Backbone interact. energy: 0.186 local terms energy: -181.319968 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -43.249 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -450.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.323899 (E_RNA) where: Base-Base interactions energy: -291.162 where: short stacking energy: -131.685 Base-Backbone interact. energy: 1.238 local terms energy: -160.400285 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.463 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: 96 Temperature: 1.150000 Total energy: -457.162382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.162382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.162382 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -127.982 Base-Backbone interact. energy: -1.132 local terms energy: -174.930366 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -352.547926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.547926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.547926 (E_RNA) where: Base-Base interactions energy: -213.597 where: short stacking energy: -99.074 Base-Backbone interact. energy: -0.422 local terms energy: -138.528676 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -29.287 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -287.698642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.698642 (E_RNA) where: Base-Base interactions energy: -151.212 where: short stacking energy: -81.952 Base-Backbone interact. energy: 0.012 local terms energy: -136.498372 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -19.621 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -166.313418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313418 (E_RNA) where: Base-Base interactions energy: -58.000 where: short stacking energy: -51.408 Base-Backbone interact. energy: -1.141 local terms energy: -107.173142 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -2.263 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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -145.409285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.409285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.409285 (E_RNA) where: Base-Base interactions energy: -62.955 where: short stacking energy: -38.490 Base-Backbone interact. energy: -1.160 local terms energy: -81.293611 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -1.745 tors. eta vs tors. theta energy: 2.701 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -575.328831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328831 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -158.321 Base-Backbone interact. energy: 1.361 local terms energy: -192.334613 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -46.477 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -521.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881299 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -155.762 Base-Backbone interact. energy: 0.122 local terms energy: -190.025639 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -48.415 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -503.853895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.853895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.853895 (E_RNA) where: Base-Base interactions energy: -322.746 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.256 local terms energy: -180.851805 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.564 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -519.578596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578596 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.735 local terms energy: -176.103071 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -441.181955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.181955 (E_RNA) where: Base-Base interactions energy: -277.725 where: short stacking energy: -120.878 Base-Backbone interact. energy: -1.202 local terms energy: -162.255123 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -31.734 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: 97 Temperature: 1.150000 Total energy: -433.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.436016 (E_RNA) where: Base-Base interactions energy: -284.605 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.077 local terms energy: -148.754298 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -27.065 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -358.210185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.210185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.210185 (E_RNA) where: Base-Base interactions energy: -224.152 where: short stacking energy: -95.554 Base-Backbone interact. energy: 2.056 local terms energy: -136.114645 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -17.196 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -277.195961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.195961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.195961 (E_RNA) where: Base-Base interactions energy: -151.625 where: short stacking energy: -66.196 Base-Backbone interact. energy: 0.580 local terms energy: -126.150725 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -158.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.621857 (E_RNA) where: Base-Base interactions energy: -48.791 where: short stacking energy: -41.699 Base-Backbone interact. energy: 0.858 local terms energy: -110.688247 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: 1.677 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -166.762173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.762173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.762173 (E_RNA) where: Base-Base interactions energy: -53.654 where: short stacking energy: -46.488 Base-Backbone interact. energy: -1.285 local terms energy: -111.823082 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 1.810 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -574.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083905 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.046 local terms energy: -201.574523 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -503.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254672 (E_RNA) where: Base-Base interactions energy: -329.576 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.950 local terms energy: -172.728052 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -492.684078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.684078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.684078 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.628 local terms energy: -180.505491 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.453 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -498.749193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749193 (E_RNA) where: Base-Base interactions energy: -323.205 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.421 local terms energy: -175.123505 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -436.410365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.410365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410365 (E_RNA) where: Base-Base interactions energy: -280.505 where: short stacking energy: -120.633 Base-Backbone interact. energy: 0.706 local terms energy: -156.611760 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -409.795090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795090 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.266 local terms energy: -141.779599 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -397.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.861552 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.329 local terms energy: -143.092125 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -286.813370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.813370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.813370 (E_RNA) where: Base-Base interactions energy: -160.143 where: short stacking energy: -65.123 Base-Backbone interact. energy: -1.530 local terms energy: -125.141004 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -9.484 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -175.284900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.284900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.284900 (E_RNA) where: Base-Base interactions energy: -55.299 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.438 local terms energy: -119.547614 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -2.445 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -164.955838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.955838 (E_RNA) where: Base-Base interactions energy: -64.192 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.737 local terms energy: -100.026220 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -21.327 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -581.786218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786218 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.240 local terms energy: -184.502036 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -45.455 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -514.163929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.163929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.163929 (E_RNA) where: Base-Base interactions energy: -325.669 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.244 local terms energy: -188.251016 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -473.772514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.772514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.772514 (E_RNA) where: Base-Base interactions energy: -305.013 where: short stacking energy: -128.985 Base-Backbone interact. energy: 1.963 local terms energy: -170.723044 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -36.136 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -509.525061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.525061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525061 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.840 local terms energy: -182.653930 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -452.398471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398471 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -128.161 Base-Backbone interact. energy: 0.235 local terms energy: -161.454571 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -20.686 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -395.126533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126533 (E_RNA) where: Base-Base interactions energy: -239.525 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.446 local terms energy: -155.155636 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -31.380 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -407.121794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.121794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.121794 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.169 local terms energy: -159.130785 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -35.040 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -288.404437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.404437 (E_RNA) where: Base-Base interactions energy: -168.487 where: short stacking energy: -89.035 Base-Backbone interact. energy: 2.576 local terms energy: -122.493349 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -14.983 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -173.622726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.622726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.622726 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -54.286 Base-Backbone interact. energy: -1.104 local terms energy: -108.100131 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -156.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844450 (E_RNA) where: Base-Base interactions energy: -47.117 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.376 local terms energy: -109.351283 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -1.476 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -584.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876393 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.328 local terms energy: -177.858863 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -46.513 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -519.779902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779902 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.691 local terms energy: -192.548194 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -499.200012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200012 (E_RNA) where: Base-Base interactions energy: -314.834 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.598 local terms energy: -183.767929 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.824 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -496.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.984036 (E_RNA) where: Base-Base interactions energy: -315.761 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.533 local terms energy: -180.690206 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -452.320457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.320457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320457 (E_RNA) where: Base-Base interactions energy: -299.131 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.833 local terms energy: -152.356402 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -399.369086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.369086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.369086 (E_RNA) where: Base-Base interactions energy: -236.944 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.310 local terms energy: -162.115080 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -410.877521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.877521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.877521 (E_RNA) where: Base-Base interactions energy: -247.766 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.303 local terms energy: -162.808195 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -306.588027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.588027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.588027 (E_RNA) where: Base-Base interactions energy: -174.572 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.065 local terms energy: -131.951076 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -162.411477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.411477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.411477 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.521 local terms energy: -101.662188 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -148.965100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.965100 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -40.780 Base-Backbone interact. energy: 2.181 local terms energy: -99.520826 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: 9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -586.542944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542944 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -155.921 Base-Backbone interact. energy: -1.682 local terms energy: -190.252652 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -523.189922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.189922 (E_RNA) where: Base-Base interactions energy: -344.875 where: short stacking energy: -156.698 Base-Backbone interact. energy: 0.255 local terms energy: -178.569625 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -43.111 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -492.535197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535197 (E_RNA) where: Base-Base interactions energy: -317.629 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.613 local terms energy: -174.292371 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -454.659389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.659389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.659389 (E_RNA) where: Base-Base interactions energy: -280.262 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.490 local terms energy: -173.907137 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -38.958 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -482.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889033 (E_RNA) where: Base-Base interactions energy: -306.812 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.160 local terms energy: -175.917891 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -403.477910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.477910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.477910 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -116.933 Base-Backbone interact. energy: -1.127 local terms energy: -155.621903 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -416.846528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.846528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.846528 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.276 local terms energy: -152.462570 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -287.969646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.969646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.969646 (E_RNA) where: Base-Base interactions energy: -150.095 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.825 local terms energy: -137.049617 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -11.967 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -162.986590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.986590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.986590 (E_RNA) where: Base-Base interactions energy: -68.552 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.827 local terms energy: -93.607841 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -145.472928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.472928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.472928 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.583 local terms energy: -105.400031 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: 6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.243940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243940 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -165.480 Base-Backbone interact. energy: -1.591 local terms energy: -185.808385 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -32.223 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -519.812018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.812018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812018 (E_RNA) where: Base-Base interactions energy: -333.056 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.047 local terms energy: -186.709373 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -51.606 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -475.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787289 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.094 local terms energy: -173.083026 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -488.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.173222 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -133.821 Base-Backbone interact. energy: -1.201 local terms energy: -190.781091 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -41.000 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -498.985179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985179 (E_RNA) where: Base-Base interactions energy: -328.558 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.474 local terms energy: -169.953022 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -39.928 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -402.259581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.259581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.259581 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.106 local terms energy: -160.316521 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -387.965185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.965185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.965185 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.417 local terms energy: -143.384804 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -283.366525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366525 (E_RNA) where: Base-Base interactions energy: -162.725 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.854 local terms energy: -119.787482 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -182.429915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.429915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.429915 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -44.333 Base-Backbone interact. energy: 0.869 local terms energy: -107.294409 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 2.292 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -161.460921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.460921 (E_RNA) where: Base-Base interactions energy: -54.136 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.323 local terms energy: -107.002358 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: 6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.771517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771517 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.529 local terms energy: -194.224639 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -50.992 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -519.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507498 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.111 local terms energy: -190.482457 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -53.258 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -476.863063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.863063 (E_RNA) where: Base-Base interactions energy: -296.023 where: short stacking energy: -136.201 Base-Backbone interact. energy: -1.323 local terms energy: -179.517267 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -40.037 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -481.852378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.852378 (E_RNA) where: Base-Base interactions energy: -318.422 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.611 local terms energy: -162.818916 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -41.337 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -461.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.155523 (E_RNA) where: Base-Base interactions energy: -298.347 where: short stacking energy: -120.564 Base-Backbone interact. energy: 0.432 local terms energy: -163.240511 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -392.788855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.788855 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -109.960 Base-Backbone interact. energy: 2.310 local terms energy: -136.781000 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -20.906 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -382.230943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.230943 (E_RNA) where: Base-Base interactions energy: -233.240 where: short stacking energy: -115.036 Base-Backbone interact. energy: -0.739 local terms energy: -148.252123 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -27.426 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -277.979035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.979035 (E_RNA) where: Base-Base interactions energy: -140.655 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.716 local terms energy: -136.608860 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -164.626606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.626606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.626606 (E_RNA) where: Base-Base interactions energy: -58.094 where: short stacking energy: -47.808 Base-Backbone interact. energy: 5.099 local terms energy: -111.631257 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: 5.726 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -151.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.032242 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.174 local terms energy: -101.473511 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 3.169 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -584.748634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748634 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.108 local terms energy: -205.293930 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.505 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -502.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627424 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.023 local terms energy: -180.790658 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -491.469235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469235 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.225 local terms energy: -178.238378 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -470.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093126 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.269 local terms energy: -167.800294 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -457.316880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316880 (E_RNA) where: Base-Base interactions energy: -302.142 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.258 local terms energy: -154.917300 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -27.209 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: 104 Temperature: 1.150000 Total energy: -387.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.482732 (E_RNA) where: Base-Base interactions energy: -238.894 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.729 local terms energy: -147.859761 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -21.980 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -394.044850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044850 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -111.088 Base-Backbone interact. energy: -0.782 local terms energy: -142.298433 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -279.813512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.813512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.813512 (E_RNA) where: Base-Base interactions energy: -156.237 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.860 local terms energy: -122.716147 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -163.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.593715 (E_RNA) where: Base-Base interactions energy: -50.586 where: short stacking energy: -44.815 Base-Backbone interact. energy: -0.238 local terms energy: -112.769882 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -2.896 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: 104 Temperature: 1.350000 Total energy: -185.104839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.104839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.104839 (E_RNA) where: Base-Base interactions energy: -91.620 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.489 local terms energy: -92.996288 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: 8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -584.862366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862366 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.985 local terms energy: -195.304347 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -28.283 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -511.694292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.694292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694292 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.826 local terms energy: -167.197654 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -20.879 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -494.537185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.537185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537185 (E_RNA) where: Base-Base interactions energy: -315.357 where: short stacking energy: -162.079 Base-Backbone interact. energy: 0.153 local terms energy: -179.333191 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.656 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -464.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658184 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -128.097 Base-Backbone interact. energy: 0.826 local terms energy: -158.547842 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -439.716661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.716661 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.957 local terms energy: -155.733231 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -28.434 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -406.072651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072651 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -111.785 Base-Backbone interact. energy: 0.687 local terms energy: -146.923985 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.073 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -369.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431110 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -108.108 Base-Backbone interact. energy: 0.124 local terms energy: -146.625070 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -291.258393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.258393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.258393 (E_RNA) where: Base-Base interactions energy: -155.398 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.647 local terms energy: -135.214010 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -11.388 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: 105 Temperature: 1.300000 Total energy: -166.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.177794 (E_RNA) where: Base-Base interactions energy: -47.456 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.634 local terms energy: -118.087158 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -185.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.074094 (E_RNA) where: Base-Base interactions energy: -75.576 where: short stacking energy: -41.768 Base-Backbone interact. energy: -1.124 local terms energy: -108.373408 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -0.835 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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -568.344695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344695 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -157.516 Base-Backbone interact. energy: -1.269 local terms energy: -180.870118 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -49.093 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -492.314295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.314295 (E_RNA) where: Base-Base interactions energy: -318.735 where: short stacking energy: -136.474 Base-Backbone interact. energy: 0.942 local terms energy: -174.521066 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -36.156 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -509.444180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.444180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.444180 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.230 local terms energy: -182.821135 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.708 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -465.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.363601 (E_RNA) where: Base-Base interactions energy: -295.664 where: short stacking energy: -137.764 Base-Backbone interact. energy: -1.113 local terms energy: -168.586768 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -39.157 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -449.759058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.759058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.759058 (E_RNA) where: Base-Base interactions energy: -290.479 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.666 local terms energy: -158.614205 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -34.743 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -424.932113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.932113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932113 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -120.317 Base-Backbone interact. energy: 0.333 local terms energy: -162.744431 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -396.413340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413340 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -116.899 Base-Backbone interact. energy: -0.607 local terms energy: -143.853889 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -32.607 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -303.130531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.130531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130531 (E_RNA) where: Base-Base interactions energy: -167.854 where: short stacking energy: -85.414 Base-Backbone interact. energy: -1.131 local terms energy: -134.145117 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -174.942335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.942335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942335 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -52.380 Base-Backbone interact. energy: -0.135 local terms energy: -114.645133 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -4.732 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -146.580588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.580588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.580588 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -49.510 Base-Backbone interact. energy: 0.463 local terms energy: -96.101340 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -593.147804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147804 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -160.089 Base-Backbone interact. energy: -1.325 local terms energy: -188.372282 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -518.801398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.801398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.801398 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -155.746 Base-Backbone interact. energy: -1.132 local terms energy: -188.806507 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -47.703 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -485.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809310 (E_RNA) where: Base-Base interactions energy: -314.164 where: short stacking energy: -132.402 Base-Backbone interact. energy: 0.285 local terms energy: -171.930554 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -37.847 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -459.254514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254514 (E_RNA) where: Base-Base interactions energy: -292.111 where: short stacking energy: -131.415 Base-Backbone interact. energy: 2.059 local terms energy: -169.202030 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -465.700892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.700892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.700892 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.297 local terms energy: -157.229212 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -442.799895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.799895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.799895 (E_RNA) where: Base-Base interactions energy: -284.295 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.273 local terms energy: -158.232251 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.272 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -358.005743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.005743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.005743 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -100.222 Base-Backbone interact. energy: -2.116 local terms energy: -127.997834 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -278.745936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745936 (E_RNA) where: Base-Base interactions energy: -152.600 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.643 local terms energy: -125.502760 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -13.930 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -160.881489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.881489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.881489 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.109 local terms energy: -101.085500 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: 1.104 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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -156.877530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.877530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.877530 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.356 local terms energy: -110.226871 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -575.888569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888569 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.276 local terms energy: -197.254017 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -53.347 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -525.201398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201398 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -159.282 Base-Backbone interact. energy: -1.566 local terms energy: -186.107456 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -475.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.845661 (E_RNA) where: Base-Base interactions energy: -306.255 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.875 local terms energy: -168.715545 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -462.936672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.936672 (E_RNA) where: Base-Base interactions energy: -294.547 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.169 local terms energy: -168.220590 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -30.884 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -456.349694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.349694 (E_RNA) where: Base-Base interactions energy: -299.434 where: short stacking energy: -117.603 Base-Backbone interact. energy: -1.002 local terms energy: -155.913991 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.659 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -440.381879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.381879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.381879 (E_RNA) where: Base-Base interactions energy: -284.099 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.517 local terms energy: -155.766425 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -362.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.571322 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.425 local terms energy: -129.232361 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -28.555 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: 108 Temperature: 1.250000 Total energy: -304.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.115129 (E_RNA) where: Base-Base interactions energy: -169.024 where: short stacking energy: -90.087 Base-Backbone interact. energy: 0.465 local terms energy: -135.555886 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -17.361 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -165.094702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.094702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.094702 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.638 local terms energy: -100.979079 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: 7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -152.102679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.102679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.102679 (E_RNA) where: Base-Base interactions energy: -46.477 where: short stacking energy: -39.187 Base-Backbone interact. energy: 0.186 local terms energy: -105.811647 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 4.941 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -566.193974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193974 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -150.805 Base-Backbone interact. energy: -1.903 local terms energy: -196.302360 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -499.294907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.294907 (E_RNA) where: Base-Base interactions energy: -318.749 where: short stacking energy: -136.888 Base-Backbone interact. energy: -1.010 local terms energy: -179.536552 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -26.148 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -484.210286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.210286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.210286 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.692 local terms energy: -160.580392 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -485.345339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345339 (E_RNA) where: Base-Base interactions energy: -310.140 where: short stacking energy: -138.349 Base-Backbone interact. energy: 2.307 local terms energy: -177.512012 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -42.754 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -443.218853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.218853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.218853 (E_RNA) where: Base-Base interactions energy: -282.620 where: short stacking energy: -120.523 Base-Backbone interact. energy: -1.288 local terms energy: -159.310911 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -469.777176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.777176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777176 (E_RNA) where: Base-Base interactions energy: -298.293 where: short stacking energy: -133.719 Base-Backbone interact. energy: 1.535 local terms energy: -173.019437 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -44.360 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -379.623880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.623880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623880 (E_RNA) where: Base-Base interactions energy: -223.474 where: short stacking energy: -110.664 Base-Backbone interact. energy: 0.024 local terms energy: -156.173715 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -295.898818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.898818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.898818 (E_RNA) where: Base-Base interactions energy: -165.624 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.388 local terms energy: -129.886952 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -12.812 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -174.249326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.249326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.249326 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -39.476 Base-Backbone interact. energy: -0.729 local terms energy: -120.225256 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -143.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.891504 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -32.619 Base-Backbone interact. energy: 0.506 local terms energy: -108.223222 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 5.392 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -583.988901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988901 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.617 local terms energy: -190.654396 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -484.659119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.659119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659119 (E_RNA) where: Base-Base interactions energy: -314.051 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.013 local terms energy: -169.595072 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -36.359 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: 110 Temperature: 1.000000 Total energy: -508.565451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.565451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.565451 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.237 local terms energy: -197.821123 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -486.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514038 (E_RNA) where: Base-Base interactions energy: -308.540 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.831 local terms energy: -177.143068 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -480.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759577 (E_RNA) where: Base-Base interactions energy: -318.362 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.646 local terms energy: -161.751368 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -421.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415107 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -123.850 Base-Backbone interact. energy: 0.192 local terms energy: -146.396689 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -379.599955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.599955 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.545 local terms energy: -133.567356 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -311.569128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.569128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.569128 (E_RNA) where: Base-Base interactions energy: -173.537 where: short stacking energy: -88.333 Base-Backbone interact. energy: 1.445 local terms energy: -139.476604 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -222.128728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128728 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.720 local terms energy: -119.328343 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -3.121 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -161.611626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.611626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.611626 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.186 local terms energy: -116.738819 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -2.542 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: 111 Temperature: 0.900000 Total energy: -582.065342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065342 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -145.751 Base-Backbone interact. energy: 0.790 local terms energy: -189.584201 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -526.284466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284466 (E_RNA) where: Base-Base interactions energy: -348.677 where: short stacking energy: -149.203 Base-Backbone interact. energy: 0.560 local terms energy: -178.167791 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -46.539 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -487.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994901 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -136.760 Base-Backbone interact. energy: 1.293 local terms energy: -166.837566 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -477.719312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719312 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.257 local terms energy: -173.720136 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -464.611861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.611861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.611861 (E_RNA) where: Base-Base interactions energy: -296.414 where: short stacking energy: -125.296 Base-Backbone interact. energy: 1.619 local terms energy: -169.817518 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -36.302 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -427.886565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.886565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.886565 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.261 local terms energy: -151.429764 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.269 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -391.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551675 (E_RNA) where: Base-Base interactions energy: -234.035 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.628 local terms energy: -156.888787 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -31.043 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -276.484273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.484273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.484273 (E_RNA) where: Base-Base interactions energy: -147.728 where: short stacking energy: -66.167 Base-Backbone interact. energy: 2.635 local terms energy: -131.390987 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -9.755 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -242.838553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838553 (E_RNA) where: Base-Base interactions energy: -124.621 where: short stacking energy: -51.470 Base-Backbone interact. energy: -1.599 local terms energy: -116.619381 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -153.348451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.348451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.348451 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.609 local terms energy: -107.333004 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -585.955730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955730 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.675 local terms energy: -188.318611 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -549.082370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082370 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.423 local terms energy: -199.411740 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.243 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -494.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.516824 (E_RNA) where: Base-Base interactions energy: -319.281 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.297 local terms energy: -174.939471 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -469.563298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563298 (E_RNA) where: Base-Base interactions energy: -303.976 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.671 local terms energy: -164.916768 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.472 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -429.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763474 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -117.514 Base-Backbone interact. energy: 0.141 local terms energy: -157.872738 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -31.184 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -411.746877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.746877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.746877 (E_RNA) where: Base-Base interactions energy: -260.103 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.351 local terms energy: -151.293277 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -428.019482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.019482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.019482 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -107.154 Base-Backbone interact. energy: -1.752 local terms energy: -158.573159 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -291.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898851 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.497 local terms energy: -140.804271 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -18.346 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -205.393253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.393253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.393253 (E_RNA) where: Base-Base interactions energy: -94.567 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.821 local terms energy: -110.006062 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -162.484652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.484652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.484652 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.116 local terms energy: -114.181790 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.587 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -576.091132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091132 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -156.445 Base-Backbone interact. energy: -1.435 local terms energy: -193.297386 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -46.243 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -531.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.108189 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.068 local terms energy: -190.873964 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -485.522209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522209 (E_RNA) where: Base-Base interactions energy: -318.213 where: short stacking energy: -125.525 Base-Backbone interact. energy: -0.156 local terms energy: -167.152893 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -472.333118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.333118 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -142.618 Base-Backbone interact. energy: 1.819 local terms energy: -162.181484 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.677 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -424.069293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.069293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.069293 (E_RNA) where: Base-Base interactions energy: -277.251 where: short stacking energy: -118.755 Base-Backbone interact. energy: 1.084 local terms energy: -147.902228 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -488.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603740 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -127.431 Base-Backbone interact. energy: -1.387 local terms energy: -165.816905 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -29.966 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -404.898927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.898927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898927 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.364 local terms energy: -163.626719 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -27.945 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -283.600957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.600957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.600957 (E_RNA) where: Base-Base interactions energy: -148.869 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.243 local terms energy: -134.488939 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -19.950 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -176.704953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.704953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.704953 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -42.575 Base-Backbone interact. energy: 0.319 local terms energy: -111.476695 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 3.807 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -158.790636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.790636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.790636 (E_RNA) where: Base-Base interactions energy: -46.081 where: short stacking energy: -37.597 Base-Backbone interact. energy: 0.211 local terms energy: -112.921341 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -0.630 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: 114 Temperature: 0.900000 Total energy: -596.044736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044736 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.248 local terms energy: -183.272544 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -523.950517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950517 (E_RNA) where: Base-Base interactions energy: -338.574 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.158 local terms energy: -185.218595 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -498.958135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958135 (E_RNA) where: Base-Base interactions energy: -325.401 where: short stacking energy: -130.354 Base-Backbone interact. energy: -1.263 local terms energy: -172.294666 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -462.421901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.421901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.421901 (E_RNA) where: Base-Base interactions energy: -301.035 where: short stacking energy: -136.605 Base-Backbone interact. energy: -1.072 local terms energy: -160.314785 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -36.920 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -421.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.319007 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.552 local terms energy: -151.805886 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -35.032 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -426.513347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.513347 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -129.019 Base-Backbone interact. energy: 1.079 local terms energy: -161.619354 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -36.492 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -355.393190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.393190 (E_RNA) where: Base-Base interactions energy: -206.111 where: short stacking energy: -88.679 Base-Backbone interact. energy: 0.274 local terms energy: -149.555775 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -27.891 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -314.273824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.273824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.273824 (E_RNA) where: Base-Base interactions energy: -173.543 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.413 local terms energy: -140.317764 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -14.930 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -166.233569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.233569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.233569 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.713 local terms energy: -113.900240 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.819 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: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -159.868917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.868917 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -37.975 Base-Backbone interact. energy: 1.225 local terms energy: -120.587985 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -3.892 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -582.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343101 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.738 local terms energy: -192.686565 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -48.133 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -520.509651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509651 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.104 local terms energy: -189.302527 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -490.282400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282400 (E_RNA) where: Base-Base interactions energy: -324.726 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.403 local terms energy: -165.960277 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -36.667 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -465.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.897623 (E_RNA) where: Base-Base interactions energy: -288.705 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.340 local terms energy: -176.853361 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -37.493 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -445.075237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.075237 (E_RNA) where: Base-Base interactions energy: -282.386 where: short stacking energy: -116.687 Base-Backbone interact. energy: -1.068 local terms energy: -161.620526 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -439.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.260251 (E_RNA) where: Base-Base interactions energy: -287.635 where: short stacking energy: -114.992 Base-Backbone interact. energy: -1.401 local terms energy: -150.224994 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -398.181388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.181388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181388 (E_RNA) where: Base-Base interactions energy: -257.123 where: short stacking energy: -103.099 Base-Backbone interact. energy: 2.353 local terms energy: -143.411608 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -287.947484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.947484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.947484 (E_RNA) where: Base-Base interactions energy: -145.368 where: short stacking energy: -82.536 Base-Backbone interact. energy: 0.675 local terms energy: -143.255318 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -18.680 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -167.846543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.846543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.846543 (E_RNA) where: Base-Base interactions energy: -62.510 where: short stacking energy: -35.271 Base-Backbone interact. energy: -0.513 local terms energy: -104.823204 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: 2.696 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: 115 Temperature: 1.350000 Total energy: -160.627244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.627244 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -36.195 Base-Backbone interact. energy: -0.078 local terms energy: -96.069858 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: 4.351 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -595.291407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291407 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.428 local terms energy: -181.439046 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -526.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892122 (E_RNA) where: Base-Base interactions energy: -350.509 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.680 local terms energy: -175.703063 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.875 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -496.142064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.142064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142064 (E_RNA) where: Base-Base interactions energy: -316.896 where: short stacking energy: -140.645 Base-Backbone interact. energy: 0.708 local terms energy: -179.953436 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -45.979 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -446.566300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.566300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.566300 (E_RNA) where: Base-Base interactions energy: -276.397 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.746 local terms energy: -169.423745 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -39.921 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -458.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.911307 (E_RNA) where: Base-Base interactions energy: -298.209 where: short stacking energy: -129.547 Base-Backbone interact. energy: 0.397 local terms energy: -161.099422 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -36.526 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -430.744853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.744853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.744853 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.135 local terms energy: -146.928638 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -416.519770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.519770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.519770 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.163 local terms energy: -149.933967 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -33.044 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: 116 Temperature: 1.250000 Total energy: -295.260786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.260786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260786 (E_RNA) where: Base-Base interactions energy: -148.385 where: short stacking energy: -72.775 Base-Backbone interact. energy: 0.929 local terms energy: -147.804867 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -193.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.542287 (E_RNA) where: Base-Base interactions energy: -68.181 where: short stacking energy: -57.027 Base-Backbone interact. energy: 0.078 local terms energy: -125.439134 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -159.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.914325 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.472 local terms energy: -98.561153 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -594.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542287 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -158.938 Base-Backbone interact. energy: -2.106 local terms energy: -191.345232 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -45.666 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -533.615452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615452 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -150.076 Base-Backbone interact. energy: 0.266 local terms energy: -183.252030 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -492.289592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289592 (E_RNA) where: Base-Base interactions energy: -322.390 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.369 local terms energy: -169.530848 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -38.758 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -465.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.862905 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.207 local terms energy: -171.734367 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -36.564 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -459.107893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.107893 (E_RNA) where: Base-Base interactions energy: -284.637 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.500 local terms energy: -173.970900 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -431.461397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.461397 (E_RNA) where: Base-Base interactions energy: -272.425 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.256 local terms energy: -158.781266 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -385.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694473 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -93.562 Base-Backbone interact. energy: 0.014 local terms energy: -139.571505 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -286.541964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.541964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541964 (E_RNA) where: Base-Base interactions energy: -149.590 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.689 local terms energy: -136.262741 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -25.516 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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -173.695525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.695525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.695525 (E_RNA) where: Base-Base interactions energy: -74.759 where: short stacking energy: -63.240 Base-Backbone interact. energy: 3.193 local terms energy: -102.129505 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: 4.848 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -161.527561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.527561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.527561 (E_RNA) where: Base-Base interactions energy: -38.622 where: short stacking energy: -31.037 Base-Backbone interact. energy: -0.053 local terms energy: -122.851802 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -4.472 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -595.209398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209398 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -156.148 Base-Backbone interact. energy: -2.438 local terms energy: -188.265879 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -529.659372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659372 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -136.237 Base-Backbone interact. energy: 0.227 local terms energy: -188.931110 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -508.384738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384738 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.142 local terms energy: -170.674387 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -459.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.498781 (E_RNA) where: Base-Base interactions energy: -282.495 where: short stacking energy: -127.915 Base-Backbone interact. energy: -1.547 local terms energy: -175.456801 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -448.950679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.950679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.950679 (E_RNA) where: Base-Base interactions energy: -279.620 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.696 local terms energy: -168.634510 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -438.440127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.440127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.440127 (E_RNA) where: Base-Base interactions energy: -270.718 where: short stacking energy: -110.384 Base-Backbone interact. energy: 0.672 local terms energy: -168.393358 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -37.616 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -376.706886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.706886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.706886 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.543 local terms energy: -129.255848 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -31.883 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -290.352702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352702 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -70.486 Base-Backbone interact. energy: -1.302 local terms energy: -119.644893 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -12.219 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -172.681208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.681208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.681208 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -62.843 Base-Backbone interact. energy: -0.393 local terms energy: -108.679154 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -151.205183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.205183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.205183 (E_RNA) where: Base-Base interactions energy: -56.162 where: short stacking energy: -50.878 Base-Backbone interact. energy: -1.886 local terms energy: -93.157163 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -6.763 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -588.071284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071284 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.721 local terms energy: -189.262084 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -538.268753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268753 (E_RNA) where: Base-Base interactions energy: -353.424 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.124 local terms energy: -184.721516 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -43.539 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: 119 Temperature: 1.000000 Total energy: -508.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821645 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -144.079 Base-Backbone interact. energy: -1.348 local terms energy: -175.097724 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -47.761 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: 119 Temperature: 1.050000 Total energy: -470.909000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.909000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.909000 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -131.485 Base-Backbone interact. energy: -2.322 local terms energy: -172.237084 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -439.634305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.634305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.634305 (E_RNA) where: Base-Base interactions energy: -280.188 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.347 local terms energy: -159.099040 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -32.447 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -448.282782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.282782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.282782 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.297 local terms energy: -163.237368 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -360.131631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.131631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131631 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.740 local terms energy: -147.170463 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -285.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.944985 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -86.240 Base-Backbone interact. energy: 0.136 local terms energy: -121.412865 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -11.950 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -154.687403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.687403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.687403 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.584 local terms energy: -115.673495 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -159.058101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.058101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.058101 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -38.907 Base-Backbone interact. energy: -1.602 local terms energy: -98.045116 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: 10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -595.793644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793644 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -159.362 Base-Backbone interact. energy: -1.323 local terms energy: -186.136378 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -49.220 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -514.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431885 (E_RNA) where: Base-Base interactions energy: -341.421 where: short stacking energy: -132.853 Base-Backbone interact. energy: 0.461 local terms energy: -173.471286 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -521.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.890940 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.168 local terms energy: -177.243542 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.012 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -477.664055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664055 (E_RNA) where: Base-Base interactions energy: -299.896 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.461 local terms energy: -177.306709 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -40.097 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -454.261815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.261815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261815 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.276 local terms energy: -171.259618 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -425.992687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.992687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.992687 (E_RNA) where: Base-Base interactions energy: -273.777 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.451 local terms energy: -151.764841 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -300.500489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.500489 (E_RNA) where: Base-Base interactions energy: -165.996 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.624 local terms energy: -133.880218 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -370.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.766293 (E_RNA) where: Base-Base interactions energy: -229.934 where: short stacking energy: -95.916 Base-Backbone interact. energy: -2.334 local terms energy: -138.499169 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -167.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.965905 (E_RNA) where: Base-Base interactions energy: -61.377 where: short stacking energy: -43.527 Base-Backbone interact. energy: -1.081 local terms energy: -105.508134 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.795 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -153.179231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.179231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.179231 (E_RNA) where: Base-Base interactions energy: -60.397 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.216 local terms energy: -92.566904 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -9.412 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -593.934822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934822 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.408 local terms energy: -209.044655 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -537.499877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499877 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.360 local terms energy: -192.068136 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -509.087196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.087196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.087196 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.635 local terms energy: -191.206769 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -43.732 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -462.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.868645 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.329 local terms energy: -166.829157 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -446.087666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.087666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.087666 (E_RNA) where: Base-Base interactions energy: -293.221 where: short stacking energy: -132.330 Base-Backbone interact. energy: -1.310 local terms energy: -151.556616 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.003 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -422.462216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462216 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -109.867 Base-Backbone interact. energy: -1.667 local terms energy: -154.733801 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -305.643556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.643556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.643556 (E_RNA) where: Base-Base interactions energy: -166.688 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.393 local terms energy: -138.562567 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -421.657637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.657637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657637 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -140.570 Base-Backbone interact. energy: 1.380 local terms energy: -158.065685 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -40.477 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -181.759324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.759324 (E_RNA) where: Base-Base interactions energy: -52.137 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.914 local terms energy: -128.708094 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -163.495787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.495787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.495787 (E_RNA) where: Base-Base interactions energy: -68.908 where: short stacking energy: -65.512 Base-Backbone interact. energy: 1.265 local terms energy: -95.853602 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: 0.280 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -580.779968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779968 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -165.136 Base-Backbone interact. energy: -2.202 local terms energy: -188.703448 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -533.051224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051224 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -155.654 Base-Backbone interact. energy: 0.074 local terms energy: -185.172432 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -509.968865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968865 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.409 local terms energy: -187.177913 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -459.965742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.965742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.965742 (E_RNA) where: Base-Base interactions energy: -300.991 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.182 local terms energy: -158.793226 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.713 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -445.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.588835 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.226 local terms energy: -180.645442 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -42.025 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: 122 Temperature: 1.150000 Total energy: -420.101288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.101288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.101288 (E_RNA) where: Base-Base interactions energy: -273.025 where: short stacking energy: -115.923 Base-Backbone interact. energy: -0.133 local terms energy: -146.943286 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -356.731453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.731453 (E_RNA) where: Base-Base interactions energy: -237.899 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.830 local terms energy: -118.003140 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -292.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977533 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.593 local terms energy: -129.384569 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -13.983 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -163.021932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.021932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.021932 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -50.134 Base-Backbone interact. energy: 1.386 local terms energy: -95.226243 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -151.209306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.209306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.209306 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -38.026 Base-Backbone interact. energy: -1.205 local terms energy: -110.364989 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: 13.217 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -571.359769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359769 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -159.527 Base-Backbone interact. energy: 1.433 local terms energy: -194.027672 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -32.597 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -530.593589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.593589 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.805 local terms energy: -193.517155 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -503.922716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922716 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.107 local terms energy: -175.288031 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.156 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -458.311097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.311097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.311097 (E_RNA) where: Base-Base interactions energy: -288.744 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.647 local terms energy: -168.919775 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -417.908709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.908709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.908709 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.443 local terms energy: -161.383158 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -426.651833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.651833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.651833 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.323 local terms energy: -157.185137 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -30.397 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -347.415809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.415809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.415809 (E_RNA) where: Base-Base interactions energy: -205.823 where: short stacking energy: -97.359 Base-Backbone interact. energy: 0.655 local terms energy: -142.248346 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -17.449 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -274.933500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.933500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.933500 (E_RNA) where: Base-Base interactions energy: -154.369 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.209 local terms energy: -120.356163 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -10.270 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -163.596182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.596182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596182 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.068 local terms energy: -98.534776 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.923 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -158.005786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.005786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.005786 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -54.987 Base-Backbone interact. energy: 0.078 local terms energy: -101.544944 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -594.084072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084072 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.160 local terms energy: -191.071438 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -527.470834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.470834 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.102 local terms energy: -177.769866 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -476.639250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639250 (E_RNA) where: Base-Base interactions energy: -294.306 where: short stacking energy: -128.162 Base-Backbone interact. energy: -1.208 local terms energy: -181.125847 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -40.128 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -487.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599363 (E_RNA) where: Base-Base interactions energy: -305.478 where: short stacking energy: -134.590 Base-Backbone interact. energy: -2.059 local terms energy: -180.062549 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -35.924 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -412.581141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.581141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581141 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.923 local terms energy: -152.164925 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -383.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393979 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -97.212 Base-Backbone interact. energy: 3.260 local terms energy: -162.408811 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -306.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.649281 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -86.489 Base-Backbone interact. energy: 2.097 local terms energy: -141.456805 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -17.683 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -377.599892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.599892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.599892 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.369 local terms energy: -143.064254 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -21.299 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -156.856430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.856430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.856430 (E_RNA) where: Base-Base interactions energy: -50.231 where: short stacking energy: -39.419 Base-Backbone interact. energy: 5.104 local terms energy: -111.729347 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -149.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.430633 (E_RNA) where: Base-Base interactions energy: -31.807 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.880 local terms energy: -116.743186 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -593.554719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554719 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.230 local terms energy: -192.309924 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -538.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022670 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -151.461 Base-Backbone interact. energy: -3.197 local terms energy: -178.813273 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -507.031932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031932 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -141.702 Base-Backbone interact. energy: 0.660 local terms energy: -166.809929 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -36.195 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -469.276023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.276023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.276023 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.220 local terms energy: -168.404840 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.000 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -412.481280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.481280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.481280 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.566 local terms energy: -138.788476 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -21.898 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -393.727035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.727035 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.241 local terms energy: -161.660459 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -32.837 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: 125 Temperature: 1.200000 Total energy: -292.940158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.940158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.940158 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.128 local terms energy: -135.422489 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -11.016 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: 125 Temperature: 1.250000 Total energy: -381.062416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062416 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -100.283 Base-Backbone interact. energy: 0.083 local terms energy: -146.010779 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -162.782940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.782940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.782940 (E_RNA) where: Base-Base interactions energy: -41.101 where: short stacking energy: -31.518 Base-Backbone interact. energy: -2.204 local terms energy: -119.478096 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: 9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -159.656171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.656171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.656171 (E_RNA) where: Base-Base interactions energy: -59.003 where: short stacking energy: -42.334 Base-Backbone interact. energy: 4.332 local terms energy: -104.985775 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -555.235047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.235047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235047 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.678 local terms energy: -179.386970 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -568.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381515 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.316 local terms energy: -193.515411 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -495.622653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.622653 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.718 local terms energy: -182.430222 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -472.052163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052163 (E_RNA) where: Base-Base interactions energy: -304.566 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.439 local terms energy: -167.048090 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -407.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.501568 (E_RNA) where: Base-Base interactions energy: -252.625 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.335 local terms energy: -155.211094 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -44.433 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -470.779122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779122 (E_RNA) where: Base-Base interactions energy: -306.598 where: short stacking energy: -128.498 Base-Backbone interact. energy: 0.773 local terms energy: -164.953732 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -34.927 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -379.390938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.390938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.390938 (E_RNA) where: Base-Base interactions energy: -229.884 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.218 local terms energy: -149.289196 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -26.340 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -276.883736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.883736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.883736 (E_RNA) where: Base-Base interactions energy: -144.903 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.411 local terms energy: -131.569407 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -222.189071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.189071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.189071 (E_RNA) where: Base-Base interactions energy: -111.910 where: short stacking energy: -53.023 Base-Backbone interact. energy: 1.263 local terms energy: -111.541250 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 4.832 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -152.749522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.749522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.749522 (E_RNA) where: Base-Base interactions energy: -65.428 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.514 local terms energy: -86.807341 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -12.542 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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -547.162184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162184 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.329 local terms energy: -180.859406 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.066 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -567.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380951 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.389 local terms energy: -183.160538 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -50.547 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -486.722676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.722676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.722676 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -130.164 Base-Backbone interact. energy: -1.884 local terms energy: -180.502795 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -40.317 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -476.092803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092803 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.176 local terms energy: -161.163884 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -18.504 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -422.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.752959 (E_RNA) where: Base-Base interactions energy: -282.306 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.603 local terms energy: -139.843895 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -496.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.188006 (E_RNA) where: Base-Base interactions energy: -329.650 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.140 local terms energy: -166.398101 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -347.014159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.014159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.014159 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -86.200 Base-Backbone interact. energy: 0.790 local terms energy: -137.055842 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -18.411 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -307.160067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.160067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.160067 (E_RNA) where: Base-Base interactions energy: -184.630 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.108 local terms energy: -122.421581 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -269.904294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.904294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.904294 (E_RNA) where: Base-Base interactions energy: -139.566 where: short stacking energy: -63.860 Base-Backbone interact. energy: -1.267 local terms energy: -129.070987 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -152.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.647119 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -36.236 Base-Backbone interact. energy: -2.250 local terms energy: -108.240439 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -1.441 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -583.818032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818032 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.188 local terms energy: -192.478462 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -534.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437427 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.327 local terms energy: -195.783841 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -497.405971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.405971 (E_RNA) where: Base-Base interactions energy: -312.037 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.808 local terms energy: -184.561061 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -44.192 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: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -464.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.972105 (E_RNA) where: Base-Base interactions energy: -292.290 where: short stacking energy: -125.437 Base-Backbone interact. energy: -1.875 local terms energy: -170.807209 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -43.639 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -514.084724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084724 (E_RNA) where: Base-Base interactions energy: -356.501 where: short stacking energy: -136.375 Base-Backbone interact. energy: 0.400 local terms energy: -157.983484 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -404.097603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.097603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.097603 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.227 local terms energy: -158.602059 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -31.539 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -385.806510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.806510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.806510 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -115.995 Base-Backbone interact. energy: 1.813 local terms energy: -160.221651 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -290.238869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.238869 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -70.948 Base-Backbone interact. energy: 3.932 local terms energy: -127.671167 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -285.062357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.062357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.062357 (E_RNA) where: Base-Base interactions energy: -161.112 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.347 local terms energy: -123.603075 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -5.763 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -191.257458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.257458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.257458 (E_RNA) where: Base-Base interactions energy: -70.459 where: short stacking energy: -37.206 Base-Backbone interact. energy: 3.186 local terms energy: -123.983899 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.621 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -597.395551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395551 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -162.362 Base-Backbone interact. energy: 0.621 local terms energy: -190.872341 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -46.980 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -523.290532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290532 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.156 local terms energy: -175.214508 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.942 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -497.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.213814 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.287 local terms energy: -178.477150 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -42.378 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -507.690796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.690796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690796 (E_RNA) where: Base-Base interactions energy: -334.923 where: short stacking energy: -134.642 Base-Backbone interact. energy: -1.857 local terms energy: -170.910571 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -450.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.438741 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -128.163 Base-Backbone interact. energy: 0.520 local terms energy: -172.094466 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -38.227 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -365.971039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.971039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971039 (E_RNA) where: Base-Base interactions energy: -232.914 where: short stacking energy: -104.521 Base-Backbone interact. energy: 1.718 local terms energy: -134.774926 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -25.679 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -346.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.285678 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -95.468 Base-Backbone interact. energy: 0.009 local terms energy: -140.337946 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -20.731 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -279.661576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.661576 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.391 local terms energy: -127.882919 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -15.650 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -280.895298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.895298 (E_RNA) where: Base-Base interactions energy: -143.058 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.786 local terms energy: -137.050978 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -162.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.402822 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -44.803 Base-Backbone interact. energy: 0.283 local terms energy: -99.562597 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.418 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -572.308990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308990 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.326 local terms energy: -183.443658 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -522.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321397 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -151.790 Base-Backbone interact. energy: -1.574 local terms energy: -189.164282 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.830 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -493.974555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974555 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.097 local terms energy: -174.982426 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -29.421 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -499.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.730293 (E_RNA) where: Base-Base interactions energy: -321.408 where: short stacking energy: -122.862 Base-Backbone interact. energy: 0.947 local terms energy: -179.269012 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -34.404 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -454.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.413981 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.162 local terms energy: -166.292383 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -35.220 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -393.504554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.504554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.504554 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.519 local terms energy: -153.577024 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -359.662431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662431 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -101.155 Base-Backbone interact. energy: -1.055 local terms energy: -135.985943 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -23.237 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -286.423573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.423573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.423573 (E_RNA) where: Base-Base interactions energy: -158.320 where: short stacking energy: -85.672 Base-Backbone interact. energy: -1.079 local terms energy: -127.024905 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -274.775602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.775602 (E_RNA) where: Base-Base interactions energy: -146.897 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.494 local terms energy: -127.384698 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -147.661253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.661253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.661253 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -27.707 Base-Backbone interact. energy: 1.513 local terms energy: -111.168753 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: 1.028 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -586.684032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684032 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.232 local terms energy: -193.359383 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -514.241139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.241139 (E_RNA) where: Base-Base interactions energy: -319.467 where: short stacking energy: -138.673 Base-Backbone interact. energy: 0.291 local terms energy: -195.064810 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -479.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149971 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.030 local terms energy: -178.293454 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -496.773125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773125 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -130.512 Base-Backbone interact. energy: -1.328 local terms energy: -165.948141 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.955 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -458.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.702352 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -116.446 Base-Backbone interact. energy: -1.334 local terms energy: -178.802798 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -39.780 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -347.862598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.862598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862598 (E_RNA) where: Base-Base interactions energy: -207.102 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.642 local terms energy: -140.118255 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -425.024647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.024647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.024647 (E_RNA) where: Base-Base interactions energy: -288.505 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.972 local terms energy: -135.547785 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -27.623 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -283.578303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.578303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.578303 (E_RNA) where: Base-Base interactions energy: -151.485 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.139 local terms energy: -131.954404 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -22.237 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -286.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.551492 (E_RNA) where: Base-Base interactions energy: -164.258 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.950 local terms energy: -121.343246 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -156.427713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.427713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.427713 (E_RNA) where: Base-Base interactions energy: -52.715 where: short stacking energy: -51.460 Base-Backbone interact. energy: 0.039 local terms energy: -103.751767 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -2.908 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -581.981412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981412 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -160.845 Base-Backbone interact. energy: 0.376 local terms energy: -182.930308 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -534.462908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.462908 (E_RNA) where: Base-Base interactions energy: -345.557 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.181 local terms energy: -188.725090 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -521.557670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557670 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.385 local terms energy: -169.115657 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -36.584 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -472.956761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956761 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.397 local terms energy: -171.887802 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -463.170574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.170574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170574 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.164 local terms energy: -171.954702 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -353.911617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.911617 (E_RNA) where: Base-Base interactions energy: -214.535 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.536 local terms energy: -138.841327 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -447.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598709 (E_RNA) where: Base-Base interactions energy: -305.387 where: short stacking energy: -129.315 Base-Backbone interact. energy: -1.147 local terms energy: -141.064180 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -34.281 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -282.160801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.160801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160801 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -69.954 Base-Backbone interact. energy: 2.659 local terms energy: -134.310568 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -8.697 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -266.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.889488 (E_RNA) where: Base-Base interactions energy: -145.933 where: short stacking energy: -72.096 Base-Backbone interact. energy: 0.036 local terms energy: -120.992363 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -159.036539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.036539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.036539 (E_RNA) where: Base-Base interactions energy: -58.364 where: short stacking energy: -52.790 Base-Backbone interact. energy: 2.338 local terms energy: -103.010714 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -2.138 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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -590.232010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232010 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.821 local terms energy: -183.308058 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -536.296558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296558 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.412 local terms energy: -182.575955 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -43.928 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -526.869026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869026 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -135.585 Base-Backbone interact. energy: 0.533 local terms energy: -175.159082 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -42.008 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -466.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.966110 (E_RNA) where: Base-Base interactions energy: -287.753 where: short stacking energy: -126.416 Base-Backbone interact. energy: 0.431 local terms energy: -179.644460 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -445.060244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.060244 (E_RNA) where: Base-Base interactions energy: -276.082 where: short stacking energy: -119.468 Base-Backbone interact. energy: -1.231 local terms energy: -167.746643 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -450.446112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.446112 (E_RNA) where: Base-Base interactions energy: -287.490 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.614 local terms energy: -162.342952 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -355.781001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.781001 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -100.484 Base-Backbone interact. energy: -1.418 local terms energy: -150.426627 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -30.284 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -287.451312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.451312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.451312 (E_RNA) where: Base-Base interactions energy: -154.606 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.349 local terms energy: -132.496660 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -10.796 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: 133 Temperature: 1.300000 Total energy: -278.747318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.747318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.747318 (E_RNA) where: Base-Base interactions energy: -159.511 where: short stacking energy: -69.145 Base-Backbone interact. energy: -1.090 local terms energy: -118.147021 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -155.806429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.806429 (E_RNA) where: Base-Base interactions energy: -56.574 where: short stacking energy: -41.026 Base-Backbone interact. energy: 3.516 local terms energy: -102.748728 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -591.700449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700449 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.227 local terms energy: -185.041721 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.601 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -535.535857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535857 (E_RNA) where: Base-Base interactions energy: -364.813 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.492 local terms energy: -170.230921 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -550.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135787 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.128 local terms energy: -182.028122 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -475.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.629067 (E_RNA) where: Base-Base interactions energy: -304.298 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.247 local terms energy: -171.084507 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -442.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.413137 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -135.786 Base-Backbone interact. energy: 1.396 local terms energy: -151.145435 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -40.360 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -413.021182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.021182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021182 (E_RNA) where: Base-Base interactions energy: -247.459 where: short stacking energy: -107.478 Base-Backbone interact. energy: -1.419 local terms energy: -164.143371 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -30.403 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -374.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.501622 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -109.077 Base-Backbone interact. energy: 0.381 local terms energy: -162.272171 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -27.645 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -287.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.039124 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.192 local terms energy: -126.606489 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -15.337 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: 134 Temperature: 1.300000 Total energy: -266.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046312 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.033 local terms energy: -114.294771 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -144.983891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.983891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.983891 (E_RNA) where: Base-Base interactions energy: -40.347 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.905 local terms energy: -103.731982 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: 4.116 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.227435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227435 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -162.843 Base-Backbone interact. energy: 1.618 local terms energy: -197.331214 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -28.223 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -545.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927651 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.250 local terms energy: -185.644798 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -534.365477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.365477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365477 (E_RNA) where: Base-Base interactions energy: -355.958 where: short stacking energy: -144.622 Base-Backbone interact. energy: 1.084 local terms energy: -179.492285 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.337 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -472.965331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965331 (E_RNA) where: Base-Base interactions energy: -299.330 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.254 local terms energy: -173.381124 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -39.718 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: 135 Temperature: 1.100000 Total energy: -462.430650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.430650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.430650 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.498 local terms energy: -170.016241 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -409.878797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.878797 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -106.584 Base-Backbone interact. energy: -1.559 local terms energy: -153.498006 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -33.796 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -330.921242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921242 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -89.134 Base-Backbone interact. energy: 0.162 local terms energy: -132.335083 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -293.640291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.640291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640291 (E_RNA) where: Base-Base interactions energy: -168.252 where: short stacking energy: -84.826 Base-Backbone interact. energy: -1.192 local terms energy: -124.196854 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -13.969 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -273.014714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.014714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.014714 (E_RNA) where: Base-Base interactions energy: -150.098 where: short stacking energy: -69.740 Base-Backbone interact. energy: -1.169 local terms energy: -121.747384 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -5.871 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -162.269959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.269959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.269959 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.642 local terms energy: -94.517546 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -0.829 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -594.378964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378964 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.293 local terms energy: -175.454862 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -42.441 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -544.699502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699502 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.915 local terms energy: -179.580140 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.493 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: 136 Temperature: 1.000000 Total energy: -523.758854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758854 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -154.216 Base-Backbone interact. energy: -1.104 local terms energy: -170.025818 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.861 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -463.751507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.751507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.751507 (E_RNA) where: Base-Base interactions energy: -292.828 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.651 local terms energy: -170.272853 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -459.780443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.780443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.780443 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.033 local terms energy: -168.825868 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -33.484 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -373.154685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154685 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.189 local terms energy: -157.820998 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -26.343 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -323.160410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.160410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.160410 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -84.584 Base-Backbone interact. energy: 1.168 local terms energy: -132.227159 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -16.216 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -302.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.218044 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.332 local terms energy: -116.504435 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -263.713541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.713541 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -56.238 Base-Backbone interact. energy: -1.740 local terms energy: -118.948125 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -157.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.189409 (E_RNA) where: Base-Base interactions energy: -60.035 where: short stacking energy: -43.460 Base-Backbone interact. energy: -2.502 local terms energy: -94.652322 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: 8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -590.881798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881798 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -158.666 Base-Backbone interact. energy: 1.376 local terms energy: -188.595923 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -543.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.701482 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.291 local terms energy: -174.950831 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -532.087572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.087572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087572 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.242 local terms energy: -178.569873 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -492.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403291 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.154 local terms energy: -187.345903 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.094 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -474.417216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.417216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417216 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -129.622 Base-Backbone interact. energy: -1.214 local terms energy: -181.031724 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -42.656 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -411.479106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.479106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.479106 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -120.068 Base-Backbone interact. energy: -1.178 local terms energy: -160.769834 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -27.073 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -333.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.617980 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.210 local terms energy: -144.780209 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -311.710678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.710678 (E_RNA) where: Base-Base interactions energy: -186.152 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.202 local terms energy: -125.357099 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -273.808150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.808150 (E_RNA) where: Base-Base interactions energy: -161.777 where: short stacking energy: -71.833 Base-Backbone interact. energy: 3.405 local terms energy: -115.435745 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -6.083 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -156.143912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143912 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -43.606 Base-Backbone interact. energy: -1.449 local terms energy: -104.095156 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 2.616 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -544.391355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391355 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.127 local terms energy: -180.410560 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -576.898822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898822 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -152.579 Base-Backbone interact. energy: -1.322 local terms energy: -188.170477 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -529.047202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.047202 (E_RNA) where: Base-Base interactions energy: -359.993 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.010 local terms energy: -169.043381 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -41.742 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -480.032131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.032131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.032131 (E_RNA) where: Base-Base interactions energy: -299.465 where: short stacking energy: -140.209 Base-Backbone interact. energy: 1.529 local terms energy: -182.096452 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -456.955454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.955454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.955454 (E_RNA) where: Base-Base interactions energy: -287.415 where: short stacking energy: -123.525 Base-Backbone interact. energy: 0.031 local terms energy: -169.570978 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -40.685 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -401.674921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.674921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.674921 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.219 local terms energy: -141.010950 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.979 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -332.603983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.603983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.603983 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -84.601 Base-Backbone interact. energy: 3.245 local terms energy: -137.135805 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -16.746 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: 138 Temperature: 1.250000 Total energy: -303.453163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.453163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.453163 (E_RNA) where: Base-Base interactions energy: -195.770 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.955 local terms energy: -106.728279 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -14.127 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -262.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599653 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -79.566 Base-Backbone interact. energy: 2.014 local terms energy: -111.584600 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -150.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100928 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -38.031 Base-Backbone interact. energy: 0.431 local terms energy: -99.301993 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: 5.163 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -552.177955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177955 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -148.178 Base-Backbone interact. energy: 0.483 local terms energy: -186.290254 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -45.605 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -577.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037907 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.657 local terms energy: -185.620720 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -52.010 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -539.326677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.326677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326677 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.344 local terms energy: -178.973927 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -501.683851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.683851 (E_RNA) where: Base-Base interactions energy: -334.437 where: short stacking energy: -155.113 Base-Backbone interact. energy: 0.761 local terms energy: -168.007004 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -463.687801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.687801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.687801 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.122 local terms energy: -164.179352 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -316.374014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.374014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.374014 (E_RNA) where: Base-Base interactions energy: -176.358 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.172 local terms energy: -139.843057 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -338.166470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166470 (E_RNA) where: Base-Base interactions energy: -194.956 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.100 local terms energy: -143.110983 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -286.005216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.005216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.005216 (E_RNA) where: Base-Base interactions energy: -157.154 where: short stacking energy: -76.456 Base-Backbone interact. energy: -1.663 local terms energy: -127.188011 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -12.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -269.327424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.327424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327424 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -75.042 Base-Backbone interact. energy: -1.021 local terms energy: -108.161292 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -153.602485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.602485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.602485 (E_RNA) where: Base-Base interactions energy: -42.670 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.380 local terms energy: -110.552114 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.169795 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.230 local terms energy: -200.488776 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -56.943 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -525.898065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.898065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.898065 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.494 local terms energy: -177.258192 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -42.732 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: 140 Temperature: 1.000000 Total energy: -528.291638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.291638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291638 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.299 local terms energy: -179.462533 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -452.678762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678762 (E_RNA) where: Base-Base interactions energy: -293.998 where: short stacking energy: -135.637 Base-Backbone interact. energy: 0.262 local terms energy: -158.943439 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -473.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242005 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.240 local terms energy: -167.801698 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -312.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.053569 (E_RNA) where: Base-Base interactions energy: -168.494 where: short stacking energy: -85.550 Base-Backbone interact. energy: -0.633 local terms energy: -142.926304 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -311.333949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333949 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -71.434 Base-Backbone interact. energy: 0.863 local terms energy: -143.551947 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.940 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -308.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.003402 (E_RNA) where: Base-Base interactions energy: -181.922 where: short stacking energy: -80.116 Base-Backbone interact. energy: 2.364 local terms energy: -128.444802 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -14.156 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -266.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961905 (E_RNA) where: Base-Base interactions energy: -159.445 where: short stacking energy: -70.653 Base-Backbone interact. energy: 1.275 local terms energy: -108.791672 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -158.025196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.025196 (E_RNA) where: Base-Base interactions energy: -68.300 where: short stacking energy: -41.564 Base-Backbone interact. energy: -1.475 local terms energy: -88.250187 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -612.965282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965282 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.357 local terms energy: -200.274736 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -521.374759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374759 (E_RNA) where: Base-Base interactions energy: -342.292 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.397 local terms energy: -178.686211 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.946 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -512.364089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.364089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364089 (E_RNA) where: Base-Base interactions energy: -336.425 where: short stacking energy: -128.653 Base-Backbone interact. energy: 0.207 local terms energy: -176.146263 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -37.328 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -503.014271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014271 (E_RNA) where: Base-Base interactions energy: -335.984 where: short stacking energy: -150.518 Base-Backbone interact. energy: -1.048 local terms energy: -165.982253 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -445.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.874223 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -114.363 Base-Backbone interact. energy: 0.636 local terms energy: -167.248138 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -31.081 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -352.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.092647 (E_RNA) where: Base-Base interactions energy: -203.672 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.345 local terms energy: -148.075746 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -297.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.341258 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.186 local terms energy: -140.543089 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -263.738402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.738402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.738402 (E_RNA) where: Base-Base interactions energy: -145.776 where: short stacking energy: -71.672 Base-Backbone interact. energy: 0.177 local terms energy: -118.138674 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -288.524388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.524388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.524388 (E_RNA) where: Base-Base interactions energy: -168.846 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.207 local terms energy: -119.471229 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -10.273 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -146.671593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.671593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671593 (E_RNA) where: Base-Base interactions energy: -50.362 where: short stacking energy: -26.022 Base-Backbone interact. energy: -2.809 local terms energy: -93.500231 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.071434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071434 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.955 local terms energy: -197.657496 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -518.085430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.085430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.085430 (E_RNA) where: Base-Base interactions energy: -341.997 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.734 local terms energy: -175.354772 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -495.824403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.824403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.824403 (E_RNA) where: Base-Base interactions energy: -319.620 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.662 local terms energy: -175.542824 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -511.357318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357318 (E_RNA) where: Base-Base interactions energy: -341.460 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.718 local terms energy: -170.615444 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -42.750 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -456.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.615614 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.142 local terms energy: -172.990192 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.563 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -352.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866179 (E_RNA) where: Base-Base interactions energy: -189.452 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.343 local terms energy: -163.071468 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -23.321 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -344.829082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.829082 (E_RNA) where: Base-Base interactions energy: -213.896 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.091 local terms energy: -130.842279 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -291.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.727389 (E_RNA) where: Base-Base interactions energy: -161.648 where: short stacking energy: -76.085 Base-Backbone interact. energy: -1.924 local terms energy: -128.155675 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -14.979 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -278.734855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.734855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.734855 (E_RNA) where: Base-Base interactions energy: -151.991 where: short stacking energy: -70.443 Base-Backbone interact. energy: 0.604 local terms energy: -127.348036 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -176.258084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.258084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.258084 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -34.699 Base-Backbone interact. energy: -1.052 local terms energy: -100.825706 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 5.936 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -595.220222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220222 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.940 local terms energy: -190.804489 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -53.714 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -551.457937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.457937 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.257 local terms energy: -183.704754 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.707 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -496.219833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.219833 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.362 local terms energy: -170.580843 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -519.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255373 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -126.461 Base-Backbone interact. energy: -1.014 local terms energy: -180.343760 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -454.394264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.394264 (E_RNA) where: Base-Base interactions energy: -280.597 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.525 local terms energy: -173.271936 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -381.365882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.365882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.365882 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -97.308 Base-Backbone interact. energy: 0.633 local terms energy: -156.937107 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -340.928973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928973 (E_RNA) where: Base-Base interactions energy: -204.706 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.642 local terms energy: -135.581106 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -280.408314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.408314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.408314 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.798 local terms energy: -124.476551 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -14.113 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: 143 Temperature: 1.300000 Total energy: -288.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857395 (E_RNA) where: Base-Base interactions energy: -162.936 where: short stacking energy: -72.894 Base-Backbone interact. energy: 0.062 local terms energy: -125.983483 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.957 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -163.679410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.679410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.679410 (E_RNA) where: Base-Base interactions energy: -55.580 where: short stacking energy: -52.872 Base-Backbone interact. energy: -0.689 local terms energy: -107.410445 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -599.563175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.563175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563175 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.471 local terms energy: -199.040864 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -553.242162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.242162 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.477 local terms energy: -185.321376 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -519.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190179 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.851 local terms energy: -178.434235 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -34.683 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -476.961860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.961860 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.457 local terms energy: -172.425427 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -471.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.070268 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.191 local terms energy: -172.814946 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -386.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.055661 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.121 local terms energy: -152.720544 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -328.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.171769 (E_RNA) where: Base-Base interactions energy: -198.786 where: short stacking energy: -82.942 Base-Backbone interact. energy: -1.274 local terms energy: -128.111476 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -24.567 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -314.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.085936 (E_RNA) where: Base-Base interactions energy: -177.752 where: short stacking energy: -88.940 Base-Backbone interact. energy: -0.478 local terms energy: -135.855162 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -288.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.219217 (E_RNA) where: Base-Base interactions energy: -149.128 where: short stacking energy: -73.841 Base-Backbone interact. energy: -0.603 local terms energy: -138.488088 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -19.121 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -161.100591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.100591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.100591 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -41.731 Base-Backbone interact. energy: 0.029 local terms energy: -107.985987 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: 6.452 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.833796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833796 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.404 local terms energy: -198.169383 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -549.400140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400140 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.182 local terms energy: -192.112625 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -533.062967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.062967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.062967 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -141.187 Base-Backbone interact. energy: 0.988 local terms energy: -171.280466 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.695 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -500.188848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.188848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.188848 (E_RNA) where: Base-Base interactions energy: -332.838 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.943 local terms energy: -166.408229 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -37.977 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -445.293766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.293766 (E_RNA) where: Base-Base interactions energy: -270.149 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.489 local terms energy: -174.655729 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -44.414 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -394.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926561 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -95.633 Base-Backbone interact. energy: -0.429 local terms energy: -149.228896 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -312.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.636413 (E_RNA) where: Base-Base interactions energy: -179.196 where: short stacking energy: -76.634 Base-Backbone interact. energy: 1.324 local terms energy: -134.764566 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -304.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134230 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.713 local terms energy: -137.830129 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -15.015 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -283.422280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.422280 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.813 local terms energy: -117.415440 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -186.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.281094 (E_RNA) where: Base-Base interactions energy: -62.540 where: short stacking energy: -47.319 Base-Backbone interact. energy: -0.383 local terms energy: -123.358490 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.482 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.615794 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.663 local terms energy: -195.465272 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -555.460801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.460801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460801 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.093 local terms energy: -183.951194 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -58.186 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -498.668988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.668988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668988 (E_RNA) where: Base-Base interactions energy: -318.787 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.505 local terms energy: -179.377337 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -27.281 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -525.368403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368403 (E_RNA) where: Base-Base interactions energy: -356.140 where: short stacking energy: -128.322 Base-Backbone interact. energy: -1.966 local terms energy: -167.263336 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -36.548 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -451.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.489511 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.692 local terms energy: -171.652635 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -22.294 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -398.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.870970 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -110.861 Base-Backbone interact. energy: 0.045 local terms energy: -131.305045 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -290.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.408700 (E_RNA) where: Base-Base interactions energy: -157.422 where: short stacking energy: -79.090 Base-Backbone interact. energy: 0.817 local terms energy: -133.803786 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -15.791 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -333.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312679 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.310 local terms energy: -127.135226 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -272.462310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.462310 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -80.019 Base-Backbone interact. energy: -1.022 local terms energy: -109.381494 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -162.781477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.781477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.781477 (E_RNA) where: Base-Base interactions energy: -56.257 where: short stacking energy: -24.770 Base-Backbone interact. energy: -1.564 local terms energy: -104.960891 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: 2.118 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114865 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.873 local terms energy: -186.774224 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -519.286267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.286267 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.384 local terms energy: -182.361376 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -520.972147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972147 (E_RNA) where: Base-Base interactions energy: -342.883 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.137 local terms energy: -177.952297 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -42.413 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -495.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.387437 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -128.018 Base-Backbone interact. energy: 2.209 local terms energy: -160.387120 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -461.120383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.120383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120383 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -137.075 Base-Backbone interact. energy: 0.920 local terms energy: -154.924599 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -416.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.148321 (E_RNA) where: Base-Base interactions energy: -253.143 where: short stacking energy: -110.037 Base-Backbone interact. energy: 0.091 local terms energy: -163.096363 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.397 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -320.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760056 (E_RNA) where: Base-Base interactions energy: -188.088 where: short stacking energy: -86.103 Base-Backbone interact. energy: -1.216 local terms energy: -131.455931 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -21.019 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -338.791790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.791790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.791790 (E_RNA) where: Base-Base interactions energy: -198.507 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.611 local terms energy: -139.672980 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -287.713720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.713720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.713720 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -72.846 Base-Backbone interact. energy: 0.292 local terms energy: -128.061637 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -14.994 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -154.616376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.616376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.616376 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -48.752 Base-Backbone interact. energy: 2.900 local terms energy: -96.700875 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -4.781 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -601.191373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191373 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.338 local terms energy: -202.705521 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -520.921402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921402 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.146 local terms energy: -167.786943 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -525.845076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845076 (E_RNA) where: Base-Base interactions energy: -354.851 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.474 local terms energy: -170.520314 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -38.680 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -489.495404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.495404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495404 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.921 local terms energy: -172.567880 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.896 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -460.602626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.602626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602626 (E_RNA) where: Base-Base interactions energy: -288.379 where: short stacking energy: -121.419 Base-Backbone interact. energy: 0.202 local terms energy: -172.426136 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -430.284789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.284789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284789 (E_RNA) where: Base-Base interactions energy: -280.110 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.347 local terms energy: -149.827871 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -27.329 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -350.154253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.154253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.154253 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.240 local terms energy: -141.835628 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.794 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -307.844609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.844609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.844609 (E_RNA) where: Base-Base interactions energy: -176.164 where: short stacking energy: -73.597 Base-Backbone interact. energy: 0.004 local terms energy: -131.684386 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -10.609 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -290.486603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.486603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486603 (E_RNA) where: Base-Base interactions energy: -153.974 where: short stacking energy: -75.989 Base-Backbone interact. energy: 0.527 local terms energy: -137.039824 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -15.432 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: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -142.525396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.525396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.525396 (E_RNA) where: Base-Base interactions energy: -42.907 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.670 local terms energy: -98.948863 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: 7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -600.848163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848163 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.191 local terms energy: -202.362351 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -534.265399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.265399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.265399 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.842 local terms energy: -163.253546 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -504.015693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.015693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015693 (E_RNA) where: Base-Base interactions energy: -329.706 where: short stacking energy: -131.583 Base-Backbone interact. energy: 0.987 local terms energy: -175.296644 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -487.662106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.662106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.662106 (E_RNA) where: Base-Base interactions energy: -323.273 where: short stacking energy: -140.402 Base-Backbone interact. energy: 1.918 local terms energy: -166.307213 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -443.798296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.798296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.798296 (E_RNA) where: Base-Base interactions energy: -283.773 where: short stacking energy: -121.487 Base-Backbone interact. energy: 1.043 local terms energy: -161.067928 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -33.535 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -449.776854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.776854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.776854 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.072 local terms energy: -159.544349 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -331.122207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.122207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.122207 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -102.158 Base-Backbone interact. energy: -0.537 local terms energy: -146.283681 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -27.542 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -288.895426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.895426 (E_RNA) where: Base-Base interactions energy: -168.815 where: short stacking energy: -64.018 Base-Backbone interact. energy: 0.510 local terms energy: -120.590985 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -8.049 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -269.126746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126746 (E_RNA) where: Base-Base interactions energy: -143.217 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.353 local terms energy: -125.557453 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -164.532563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.532563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.532563 (E_RNA) where: Base-Base interactions energy: -55.712 where: short stacking energy: -40.038 Base-Backbone interact. energy: 0.076 local terms energy: -108.895780 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -585.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628031 (E_RNA) where: Base-Base interactions energy: -388.413 where: short stacking energy: -153.768 Base-Backbone interact. energy: -1.664 local terms energy: -195.550611 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -48.612 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -548.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539991 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.670 local terms energy: -185.957563 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -501.952641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.952641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952641 (E_RNA) where: Base-Base interactions energy: -338.666 where: short stacking energy: -129.511 Base-Backbone interact. energy: -2.398 local terms energy: -160.888782 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -497.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528059 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.376 local terms energy: -171.600536 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -441.419700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.419700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.419700 (E_RNA) where: Base-Base interactions energy: -280.021 where: short stacking energy: -106.150 Base-Backbone interact. energy: -0.390 local terms energy: -161.008033 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -427.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.387975 (E_RNA) where: Base-Base interactions energy: -269.223 where: short stacking energy: -112.978 Base-Backbone interact. energy: -0.550 local terms energy: -157.615616 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -318.537877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.537877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537877 (E_RNA) where: Base-Base interactions energy: -198.065 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.930 local terms energy: -119.543292 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -296.348974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.348974 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.666 local terms energy: -135.994926 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -15.562 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -283.482587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.482587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.482587 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -73.646 Base-Backbone interact. energy: -1.428 local terms energy: -128.452909 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -171.146020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.146020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.146020 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -51.529 Base-Backbone interact. energy: -2.085 local terms energy: -94.903209 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -598.041494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041494 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.282 local terms energy: -186.361575 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -514.167260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167260 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -135.927 Base-Backbone interact. energy: -1.077 local terms energy: -166.407483 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -42.320 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -531.301992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301992 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.249 local terms energy: -172.991708 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -469.327505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327505 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -128.087 Base-Backbone interact. energy: -0.711 local terms energy: -174.503188 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -34.630 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -474.150661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150661 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -137.888 Base-Backbone interact. energy: 0.017 local terms energy: -179.779957 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -43.379 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -432.923641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.923641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.923641 (E_RNA) where: Base-Base interactions energy: -284.229 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.038 local terms energy: -148.656427 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -29.323 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -249.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.614677 (E_RNA) where: Base-Base interactions energy: -136.341 where: short stacking energy: -75.439 Base-Backbone interact. energy: 0.261 local terms energy: -113.534687 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -300.110983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.110983 (E_RNA) where: Base-Base interactions energy: -178.171 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.761 local terms energy: -121.179406 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -283.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.235046 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.615 local terms energy: -127.488671 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -14.296 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -166.121419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.121419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.121419 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -40.530 Base-Backbone interact. energy: 4.186 local terms energy: -117.473849 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.135801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135801 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.988 local terms energy: -201.816726 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -53.311 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -533.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.116163 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.739 local terms energy: -175.970412 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.206 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -525.379427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379427 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -136.717 Base-Backbone interact. energy: -2.194 local terms energy: -172.253791 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -40.762 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -470.990900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.990900 (E_RNA) where: Base-Base interactions energy: -305.139 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.259 local terms energy: -165.592524 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -38.967 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -468.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.011070 (E_RNA) where: Base-Base interactions energy: -298.083 where: short stacking energy: -123.575 Base-Backbone interact. energy: 1.070 local terms energy: -170.997878 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -433.586270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.586270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.586270 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.426 local terms energy: -166.224035 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -313.070247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070247 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -94.776 Base-Backbone interact. energy: 0.812 local terms energy: -134.699099 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -21.399 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -235.184211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.184211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.184211 (E_RNA) where: Base-Base interactions energy: -119.747 where: short stacking energy: -63.770 Base-Backbone interact. energy: 0.851 local terms energy: -116.287996 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -3.116 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -271.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.540782 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.168 local terms energy: -109.239389 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -12.956 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -144.552222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.552222 (E_RNA) where: Base-Base interactions energy: -39.641 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.674 local terms energy: -104.237711 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: 11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -587.588778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588778 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.980 local terms energy: -180.923326 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.331 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -542.596519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596519 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.254 local terms energy: -185.822923 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.913 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -528.176042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176042 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -134.476 Base-Backbone interact. energy: -3.003 local terms energy: -170.783408 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -507.458784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.458784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458784 (E_RNA) where: Base-Base interactions energy: -329.852 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.915 local terms energy: -176.691827 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -462.441018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.441018 (E_RNA) where: Base-Base interactions energy: -296.232 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.165 local terms energy: -165.043651 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.143 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -431.861395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.861395 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -109.045 Base-Backbone interact. energy: 0.916 local terms energy: -159.510718 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -323.018858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.018858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.018858 (E_RNA) where: Base-Base interactions energy: -189.716 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.209 local terms energy: -133.093991 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -25.226 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -281.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.643175 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -87.974 Base-Backbone interact. energy: -1.454 local terms energy: -113.249389 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -233.282500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282500 (E_RNA) where: Base-Base interactions energy: -123.857 where: short stacking energy: -66.414 Base-Backbone interact. energy: -0.405 local terms energy: -109.019738 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -0.757 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -157.470741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.470741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.470741 (E_RNA) where: Base-Base interactions energy: -64.221 where: short stacking energy: -55.890 Base-Backbone interact. energy: -1.550 local terms energy: -91.699790 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -1.499 tors. eta vs tors. theta energy: 4.997 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -587.588142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588142 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -158.098 Base-Backbone interact. energy: -1.310 local terms energy: -195.363753 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -49.225 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -539.588593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588593 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -141.349 Base-Backbone interact. energy: -1.405 local terms energy: -184.140334 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -525.626805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626805 (E_RNA) where: Base-Base interactions energy: -345.757 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.813 local terms energy: -179.056309 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -24.351 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -476.846079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.846079 (E_RNA) where: Base-Base interactions energy: -313.056 where: short stacking energy: -131.414 Base-Backbone interact. energy: -1.048 local terms energy: -162.742848 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -465.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.119990 (E_RNA) where: Base-Base interactions energy: -297.158 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.149 local terms energy: -167.812637 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -40.053 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -445.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.347335 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -126.518 Base-Backbone interact. energy: -1.147 local terms energy: -157.410122 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -40.024 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -296.518951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.518951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518951 (E_RNA) where: Base-Base interactions energy: -172.059 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.672 local terms energy: -123.787843 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -11.296 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -296.786798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.786798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.786798 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.587 local terms energy: -133.066051 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -180.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.669295 (E_RNA) where: Base-Base interactions energy: -87.710 where: short stacking energy: -49.346 Base-Backbone interact. energy: -1.083 local terms energy: -91.875493 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -153.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.589748 (E_RNA) where: Base-Base interactions energy: -31.222 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.403 local terms energy: -121.964098 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: 2.450 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -595.392395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392395 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -155.540 Base-Backbone interact. energy: 0.601 local terms energy: -196.252492 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -48.688 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -556.384969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384969 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.275 local terms energy: -183.715468 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -45.448 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -526.160235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.160235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160235 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -147.132 Base-Backbone interact. energy: -1.444 local terms energy: -179.324376 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -40.430 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -476.997375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.997375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997375 (E_RNA) where: Base-Base interactions energy: -312.289 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.343 local terms energy: -164.365386 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -478.354098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.354098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354098 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.172 local terms energy: -168.687930 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -38.711 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -458.075727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075727 (E_RNA) where: Base-Base interactions energy: -295.337 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.376 local terms energy: -162.362882 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -297.365691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.365691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.365691 (E_RNA) where: Base-Base interactions energy: -166.053 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.984 local terms energy: -130.328067 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -284.997741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.997741 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.267 local terms energy: -131.423051 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -169.784153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.784153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.784153 (E_RNA) where: Base-Base interactions energy: -60.771 where: short stacking energy: -36.717 Base-Backbone interact. energy: 0.078 local terms energy: -109.091632 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -157.761119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.761119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.761119 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -43.531 Base-Backbone interact. energy: -0.682 local terms energy: -105.440349 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: 2.207 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -591.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744500 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.136 local terms energy: -194.865234 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -52.554 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -542.977063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.977063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977063 (E_RNA) where: Base-Base interactions energy: -356.671 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.107 local terms energy: -186.198935 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -535.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427537 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -151.335 Base-Backbone interact. energy: 0.089 local terms energy: -169.817654 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -485.708830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708830 (E_RNA) where: Base-Base interactions energy: -309.727 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.412 local terms energy: -175.569699 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -38.218 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -470.998695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.998695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.998695 (E_RNA) where: Base-Base interactions energy: -316.624 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.732 local terms energy: -153.642893 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -43.589 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -456.148443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.148443 (E_RNA) where: Base-Base interactions energy: -284.460 where: short stacking energy: -128.901 Base-Backbone interact. energy: 0.035 local terms energy: -171.723333 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -32.197 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -285.167689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.167689 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -76.789 Base-Backbone interact. energy: 1.752 local terms energy: -129.086516 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -14.513 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -298.708644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708644 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -84.289 Base-Backbone interact. energy: -1.904 local terms energy: -136.755609 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -12.121 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -168.969683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.969683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.969683 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -44.651 Base-Backbone interact. energy: -0.658 local terms energy: -116.101525 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: 3.583 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -176.897710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.897710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.897710 (E_RNA) where: Base-Base interactions energy: -84.745 where: short stacking energy: -45.119 Base-Backbone interact. energy: 0.932 local terms energy: -93.084092 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 4.798 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.856560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856560 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -168.235 Base-Backbone interact. energy: -3.181 local terms energy: -192.880372 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -53.014 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -532.174313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174313 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.730 local terms energy: -186.377937 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -531.663149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.663149 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -136.948 Base-Backbone interact. energy: -1.720 local terms energy: -174.255464 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -492.107818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107818 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -145.441 Base-Backbone interact. energy: 0.533 local terms energy: -162.315759 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -473.955819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.955819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955819 (E_RNA) where: Base-Base interactions energy: -310.137 where: short stacking energy: -136.373 Base-Backbone interact. energy: -1.243 local terms energy: -162.575729 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -452.125275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.125275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.125275 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -130.905 Base-Backbone interact. energy: 2.155 local terms energy: -174.377405 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -30.247 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -286.889741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.889741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.889741 (E_RNA) where: Base-Base interactions energy: -155.815 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.354 local terms energy: -130.720702 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -19.069 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -272.601342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.601342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.601342 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -68.003 Base-Backbone interact. energy: -1.196 local terms energy: -123.851082 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -179.063705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.063705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.063705 (E_RNA) where: Base-Base interactions energy: -56.282 where: short stacking energy: -43.687 Base-Backbone interact. energy: 0.946 local terms energy: -123.727558 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -146.217388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.217388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.217388 (E_RNA) where: Base-Base interactions energy: -58.495 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.905 local terms energy: -86.817364 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -7.060 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -602.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538660 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.398 local terms energy: -197.395479 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -543.288181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288181 (E_RNA) where: Base-Base interactions energy: -355.817 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.291 local terms energy: -187.180133 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -39.796 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -543.692561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692561 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.441 local terms energy: -167.386052 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -22.859 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -488.055705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055705 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.555 local terms energy: -172.663380 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.557 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -492.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971974 (E_RNA) where: Base-Base interactions energy: -315.907 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.047 local terms energy: -177.018360 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -452.707757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.707757 (E_RNA) where: Base-Base interactions energy: -283.799 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.300 local terms energy: -168.608746 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -299.812980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.812980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.812980 (E_RNA) where: Base-Base interactions energy: -164.680 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.139 local terms energy: -134.994170 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -291.305667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.305667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.305667 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -86.330 Base-Backbone interact. energy: 0.629 local terms energy: -129.605670 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -10.188 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -261.886765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.886765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886765 (E_RNA) where: Base-Base interactions energy: -141.727 where: short stacking energy: -67.271 Base-Backbone interact. energy: -1.829 local terms energy: -118.330690 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -157.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.925523 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -49.642 Base-Backbone interact. energy: 0.081 local terms energy: -102.876539 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.191 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618426 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.771 local terms energy: -199.777762 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -28.006 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -555.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753700 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -143.778 Base-Backbone interact. energy: 1.582 local terms energy: -185.972035 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.130 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -511.092980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.092980 (E_RNA) where: Base-Base interactions energy: -335.329 where: short stacking energy: -126.149 Base-Backbone interact. energy: -1.766 local terms energy: -173.998246 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -38.167 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: 159 Temperature: 1.050000 Total energy: -494.591230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.591230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591230 (E_RNA) where: Base-Base interactions energy: -314.616 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.467 local terms energy: -179.508235 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -480.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059894 (E_RNA) where: Base-Base interactions energy: -314.807 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.016 local terms energy: -165.236733 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -42.742 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -464.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520871 (E_RNA) where: Base-Base interactions energy: -305.063 where: short stacking energy: -132.858 Base-Backbone interact. energy: -1.041 local terms energy: -158.416969 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -38.477 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -312.418296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.418296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418296 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.483 local terms energy: -137.917010 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -27.062 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: 159 Temperature: 1.250000 Total energy: -297.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.673722 (E_RNA) where: Base-Base interactions energy: -161.139 where: short stacking energy: -65.192 Base-Backbone interact. energy: 0.540 local terms energy: -137.074301 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -16.693 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -280.879596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.879596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.879596 (E_RNA) where: Base-Base interactions energy: -159.213 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.569 local terms energy: -121.097551 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -16.727 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -167.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.542801 (E_RNA) where: Base-Base interactions energy: -72.904 where: short stacking energy: -33.691 Base-Backbone interact. energy: -0.068 local terms energy: -94.570181 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -13.329 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -588.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246700 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -154.526 Base-Backbone interact. energy: -1.320 local terms energy: -193.412147 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -539.196694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196694 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.130 local terms energy: -193.841026 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.119 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -519.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380108 (E_RNA) where: Base-Base interactions energy: -341.871 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.793 local terms energy: -176.716694 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -40.199 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -481.916652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916652 (E_RNA) where: Base-Base interactions energy: -308.566 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.907 local terms energy: -172.442974 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -460.287494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.287494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.287494 (E_RNA) where: Base-Base interactions energy: -303.795 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.484 local terms energy: -156.008773 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -30.879 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -451.633756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.633756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.633756 (E_RNA) where: Base-Base interactions energy: -286.011 where: short stacking energy: -123.054 Base-Backbone interact. energy: 0.207 local terms energy: -165.829790 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -365.015885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.015885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.015885 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -96.060 Base-Backbone interact. energy: -1.122 local terms energy: -133.611597 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -21.651 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -281.331459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.331459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.331459 (E_RNA) where: Base-Base interactions energy: -154.434 where: short stacking energy: -71.922 Base-Backbone interact. energy: 0.690 local terms energy: -127.587521 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -277.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.735574 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -63.516 Base-Backbone interact. energy: 0.908 local terms energy: -124.094136 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -170.926717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.926717 (E_RNA) where: Base-Base interactions energy: -62.831 where: short stacking energy: -48.962 Base-Backbone interact. energy: 0.156 local terms energy: -108.251561 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.995 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.076806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076806 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.561 local terms energy: -195.294526 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -564.550426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550426 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -142.681 Base-Backbone interact. energy: -1.510 local terms energy: -186.065797 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -490.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463996 (E_RNA) where: Base-Base interactions energy: -316.487 where: short stacking energy: -126.918 Base-Backbone interact. energy: 0.858 local terms energy: -174.835369 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -470.328659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.328659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.328659 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -123.183 Base-Backbone interact. energy: -1.963 local terms energy: -167.721416 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -470.604316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.604316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.604316 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.126 local terms energy: -161.386431 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -454.614422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614422 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -130.948 Base-Backbone interact. energy: 1.704 local terms energy: -162.195495 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -385.144299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.144299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.144299 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.638 local terms energy: -157.650569 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -28.053 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -293.152847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.152847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.152847 (E_RNA) where: Base-Base interactions energy: -162.950 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.341 local terms energy: -129.862009 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -14.996 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -277.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.929108 (E_RNA) where: Base-Base interactions energy: -148.663 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.898 local terms energy: -128.367656 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -163.522518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.522518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.522518 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -50.176 Base-Backbone interact. energy: 2.044 local terms energy: -105.365324 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577066 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -164.485 Base-Backbone interact. energy: 0.885 local terms energy: -202.308425 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -49.505 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -545.188363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.188363 (E_RNA) where: Base-Base interactions energy: -357.041 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.408 local terms energy: -187.739555 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -43.375 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: 162 Temperature: 1.000000 Total energy: -501.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379548 (E_RNA) where: Base-Base interactions energy: -339.341 where: short stacking energy: -148.780 Base-Backbone interact. energy: -1.373 local terms energy: -160.666092 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -477.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716745 (E_RNA) where: Base-Base interactions energy: -306.215 where: short stacking energy: -133.993 Base-Backbone interact. energy: 0.733 local terms energy: -172.234331 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -459.598126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.598126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.598126 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -125.663 Base-Backbone interact. energy: -1.142 local terms energy: -169.440066 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -444.322123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.322123 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -114.827 Base-Backbone interact. energy: -1.156 local terms energy: -158.355679 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -30.938 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -357.459502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.459502 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -83.797 Base-Backbone interact. energy: 0.526 local terms energy: -139.638519 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -20.053 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -304.992739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.992739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992739 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.294 local terms energy: -137.169375 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.028 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -288.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.650907 (E_RNA) where: Base-Base interactions energy: -168.280 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.800 local terms energy: -119.571078 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -9.654 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -159.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.220481 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -40.663 Base-Backbone interact. energy: 0.788 local terms energy: -114.792716 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.598 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -592.039319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039319 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -154.777 Base-Backbone interact. energy: -1.449 local terms energy: -192.238438 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -543.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046991 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.208 local terms energy: -164.683356 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -493.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.413729 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -143.459 Base-Backbone interact. energy: -0.131 local terms energy: -180.553697 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -43.886 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -478.814287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814287 (E_RNA) where: Base-Base interactions energy: -311.655 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.540 local terms energy: -166.618742 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -23.170 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -468.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749061 (E_RNA) where: Base-Base interactions energy: -297.503 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.745 local terms energy: -170.500696 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -44.689 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -434.481518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.481518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.481518 (E_RNA) where: Base-Base interactions energy: -275.220 where: short stacking energy: -126.050 Base-Backbone interact. energy: -0.685 local terms energy: -158.576725 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -34.982 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -398.615237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615237 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -115.656 Base-Backbone interact. energy: 3.222 local terms energy: -138.597412 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -25.642 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -291.262220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.262220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262220 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -77.509 Base-Backbone interact. energy: 0.659 local terms energy: -135.167656 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -272.956436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.956436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956436 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -65.370 Base-Backbone interact. energy: 0.290 local terms energy: -120.807071 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -19.458 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -164.332144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.332144 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.840 local terms energy: -106.218034 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -597.357039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357039 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.405 local terms energy: -194.415087 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -557.828576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828576 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.576 local terms energy: -190.107861 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -504.151759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.151759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.151759 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.609 local terms energy: -176.837037 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -43.116 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -464.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.440356 (E_RNA) where: Base-Base interactions energy: -285.761 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.152 local terms energy: -178.528023 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -36.124 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -466.909611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.909611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909611 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -131.556 Base-Backbone interact. energy: 3.422 local terms energy: -165.294687 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -35.220 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -459.063863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063863 (E_RNA) where: Base-Base interactions energy: -291.496 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.715 local terms energy: -166.853035 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -419.559589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.559589 (E_RNA) where: Base-Base interactions energy: -277.075 where: short stacking energy: -113.198 Base-Backbone interact. energy: -1.096 local terms energy: -141.388707 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -332.151363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151363 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.294 local terms energy: -143.960066 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -22.590 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -278.589184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.589184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.589184 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -71.707 Base-Backbone interact. energy: -0.467 local terms energy: -127.845859 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.560 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -151.466279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.466279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.466279 (E_RNA) where: Base-Base interactions energy: -47.359 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.332 local terms energy: -103.775491 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: 6.916 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -604.869563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869563 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.161 local terms energy: -180.001928 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -516.198789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.198789 (E_RNA) where: Base-Base interactions energy: -325.953 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.846 local terms energy: -189.400394 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -548.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.836944 (E_RNA) where: Base-Base interactions energy: -362.043 where: short stacking energy: -141.751 Base-Backbone interact. energy: 0.137 local terms energy: -186.930562 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -43.366 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -476.844151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.844151 (E_RNA) where: Base-Base interactions energy: -313.682 where: short stacking energy: -141.329 Base-Backbone interact. energy: 1.096 local terms energy: -164.258287 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -455.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662122 (E_RNA) where: Base-Base interactions energy: -296.432 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.165 local terms energy: -159.064802 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.993 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -437.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.844502 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.307 local terms energy: -162.185660 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -37.244 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -428.215698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.215698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.215698 (E_RNA) where: Base-Base interactions energy: -265.050 where: short stacking energy: -101.333 Base-Backbone interact. energy: 1.250 local terms energy: -164.415816 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -303.316577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.316577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.316577 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.434 local terms energy: -133.237501 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -311.241702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.241702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.241702 (E_RNA) where: Base-Base interactions energy: -175.379 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.926 local terms energy: -134.935921 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -18.450 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -155.102945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.102945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.102945 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -46.928 Base-Backbone interact. energy: 0.315 local terms energy: -92.190344 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 2.390 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -604.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523543 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.490 local terms energy: -191.122161 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -509.609090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.609090 (E_RNA) where: Base-Base interactions energy: -325.176 where: short stacking energy: -143.981 Base-Backbone interact. energy: -2.000 local terms energy: -182.433160 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -540.577485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.577485 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -142.431 Base-Backbone interact. energy: -2.156 local terms energy: -166.259594 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -478.262013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.262013 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.098 local terms energy: -176.034197 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -27.560 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -481.666316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.666316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.666316 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.662 local terms energy: -164.156759 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -38.032 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -426.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.209281 (E_RNA) where: Base-Base interactions energy: -267.318 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.739 local terms energy: -158.152570 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -443.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.014228 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.328 local terms energy: -157.188739 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -31.866 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: 166 Temperature: 1.250000 Total energy: -292.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145362 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.461 local terms energy: -146.266804 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -270.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.569119 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.750 local terms energy: -133.671097 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -158.263052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.263052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.263052 (E_RNA) where: Base-Base interactions energy: -53.304 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.551 local terms energy: -104.408210 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.498201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.498201 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -164.167 Base-Backbone interact. energy: 0.259 local terms energy: -189.593425 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -50.234 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -556.356315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356315 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.799 local terms energy: -177.288800 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -498.686791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686791 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -138.320 Base-Backbone interact. energy: -2.120 local terms energy: -168.311936 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -488.027549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027549 (E_RNA) where: Base-Base interactions energy: -322.757 where: short stacking energy: -127.005 Base-Backbone interact. energy: 0.026 local terms energy: -165.296649 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -457.167690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.167690 (E_RNA) where: Base-Base interactions energy: -301.064 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.216 local terms energy: -155.887851 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -33.113 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -477.204965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.204965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.204965 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.841 local terms energy: -158.947691 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -42.371 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -446.309795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.309795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.309795 (E_RNA) where: Base-Base interactions energy: -290.628 where: short stacking energy: -132.034 Base-Backbone interact. energy: 0.534 local terms energy: -156.215259 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -300.409574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409574 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -79.027 Base-Backbone interact. energy: -1.603 local terms energy: -124.789118 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -276.044252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.044252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044252 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -76.332 Base-Backbone interact. energy: -0.169 local terms energy: -121.046184 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -153.161363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.161363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.161363 (E_RNA) where: Base-Base interactions energy: -67.606 where: short stacking energy: -43.241 Base-Backbone interact. energy: 6.937 local terms energy: -92.492753 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: 5.221 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.562905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562905 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.600 local terms energy: -191.507108 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.127 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -539.294891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294891 (E_RNA) where: Base-Base interactions energy: -345.428 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.409 local terms energy: -193.458694 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -45.102 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -486.610476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610476 (E_RNA) where: Base-Base interactions energy: -309.234 where: short stacking energy: -132.079 Base-Backbone interact. energy: -2.121 local terms energy: -175.255521 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -40.295 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -461.141870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.141870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.141870 (E_RNA) where: Base-Base interactions energy: -294.987 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.437 local terms energy: -165.717891 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -34.341 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -491.005253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005253 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -136.327 Base-Backbone interact. energy: -1.320 local terms energy: -169.113477 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -25.932 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -446.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.052271 (E_RNA) where: Base-Base interactions energy: -275.720 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.706 local terms energy: -169.626878 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -31.496 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -431.327313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.327313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.327313 (E_RNA) where: Base-Base interactions energy: -273.604 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.464 local terms energy: -157.259054 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -290.734291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.734291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.734291 (E_RNA) where: Base-Base interactions energy: -153.187 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.131 local terms energy: -137.416012 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -13.777 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: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -268.128014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.128014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.128014 (E_RNA) where: Base-Base interactions energy: -148.784 where: short stacking energy: -71.564 Base-Backbone interact. energy: -0.744 local terms energy: -118.599767 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -144.042390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.042390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.042390 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.379 local terms energy: -101.266407 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.681 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -598.220772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220772 (E_RNA) where: Base-Base interactions energy: -406.363 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.384 local terms energy: -191.474008 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -53.248 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -566.057206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057206 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.623 local terms energy: -188.155175 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -498.948521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.948521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948521 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -151.919 Base-Backbone interact. energy: 1.451 local terms energy: -179.848100 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -40.413 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -510.813593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813593 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.817 local terms energy: -172.400417 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -444.183191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.183191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183191 (E_RNA) where: Base-Base interactions energy: -280.862 where: short stacking energy: -127.170 Base-Backbone interact. energy: -1.134 local terms energy: -162.186856 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -30.884 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -433.388096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.388096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.388096 (E_RNA) where: Base-Base interactions energy: -279.783 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.520 local terms energy: -153.085516 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -33.799 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -436.889767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.889767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889767 (E_RNA) where: Base-Base interactions energy: -288.982 where: short stacking energy: -122.156 Base-Backbone interact. energy: 0.317 local terms energy: -148.224859 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -37.315 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: 169 Temperature: 1.250000 Total energy: -305.091161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091161 (E_RNA) where: Base-Base interactions energy: -169.961 where: short stacking energy: -76.131 Base-Backbone interact. energy: -1.401 local terms energy: -133.729084 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -263.395001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.395001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.395001 (E_RNA) where: Base-Base interactions energy: -153.916 where: short stacking energy: -73.410 Base-Backbone interact. energy: -0.363 local terms energy: -109.115378 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -9.536 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -153.841997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.841997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.841997 (E_RNA) where: Base-Base interactions energy: -49.733 where: short stacking energy: -48.309 Base-Backbone interact. energy: 0.499 local terms energy: -104.607939 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.404368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404368 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -169.882 Base-Backbone interact. energy: -3.056 local terms energy: -188.348186 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -31.003 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -551.905418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905418 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.182 local terms energy: -180.270143 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -526.602298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.602298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.602298 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.363 local terms energy: -180.122870 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -474.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.469882 (E_RNA) where: Base-Base interactions energy: -312.972 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.497 local terms energy: -161.001495 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -34.164 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -473.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576450 (E_RNA) where: Base-Base interactions energy: -314.256 where: short stacking energy: -125.192 Base-Backbone interact. energy: 0.121 local terms energy: -159.442006 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -36.064 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -436.505424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.505424 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -125.320 Base-Backbone interact. energy: 0.220 local terms energy: -159.738298 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -411.441646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.441646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.441646 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -113.874 Base-Backbone interact. energy: -1.820 local terms energy: -151.022611 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -286.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.141023 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -80.091 Base-Backbone interact. energy: -1.037 local terms energy: -131.998018 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -16.715 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -270.238154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.238154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.238154 (E_RNA) where: Base-Base interactions energy: -134.369 where: short stacking energy: -63.388 Base-Backbone interact. energy: 2.738 local terms energy: -138.606691 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -14.613 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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -176.925113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.925113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.925113 (E_RNA) where: Base-Base interactions energy: -77.238 where: short stacking energy: -55.102 Base-Backbone interact. energy: 0.592 local terms energy: -100.278681 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -5.410 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -596.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188907 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -164.687 Base-Backbone interact. energy: 0.474 local terms energy: -187.708090 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -551.147949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.147949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.147949 (E_RNA) where: Base-Base interactions energy: -371.911 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.580 local terms energy: -178.657055 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -26.283 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -536.216261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.216261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216261 (E_RNA) where: Base-Base interactions energy: -361.766 where: short stacking energy: -154.691 Base-Backbone interact. energy: 4.674 local terms energy: -179.124700 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -43.870 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -464.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.468000 (E_RNA) where: Base-Base interactions energy: -298.613 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.185 local terms energy: -165.669473 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -37.861 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -448.692851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692851 (E_RNA) where: Base-Base interactions energy: -273.835 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.758 local terms energy: -174.099857 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -466.052845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.052845 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -125.620 Base-Backbone interact. energy: 0.065 local terms energy: -162.561091 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -429.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.184174 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -127.706 Base-Backbone interact. energy: 0.208 local terms energy: -152.389861 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.448 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: 171 Temperature: 1.250000 Total energy: -281.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.713405 (E_RNA) where: Base-Base interactions energy: -138.280 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.827 local terms energy: -142.606721 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -276.121709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.121709 (E_RNA) where: Base-Base interactions energy: -140.858 where: short stacking energy: -69.476 Base-Backbone interact. energy: -1.053 local terms energy: -134.210267 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -167.430265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.430265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.430265 (E_RNA) where: Base-Base interactions energy: -67.672 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.804 local terms energy: -98.954251 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -600.016963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016963 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.804 local terms energy: -196.719214 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -53.962 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -552.876763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876763 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.262 local terms energy: -185.810498 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.663 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -554.555113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555113 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.317 local terms energy: -184.933551 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -52.105 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -492.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637695 (E_RNA) where: Base-Base interactions energy: -314.428 where: short stacking energy: -146.307 Base-Backbone interact. energy: -1.442 local terms energy: -176.767326 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -40.864 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -458.454511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.454511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454511 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.149 local terms energy: -156.511310 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.783 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -439.753567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.753567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.753567 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -118.709 Base-Backbone interact. energy: 2.000 local terms energy: -171.568281 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -36.761 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -437.054608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.054608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.054608 (E_RNA) where: Base-Base interactions energy: -274.310 where: short stacking energy: -119.005 Base-Backbone interact. energy: 0.930 local terms energy: -163.674550 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -278.236107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.236107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236107 (E_RNA) where: Base-Base interactions energy: -144.831 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.698 local terms energy: -132.707107 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -10.582 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -277.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915448 (E_RNA) where: Base-Base interactions energy: -160.330 where: short stacking energy: -82.586 Base-Backbone interact. energy: 3.414 local terms energy: -120.999422 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -162.246963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.246963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.246963 (E_RNA) where: Base-Base interactions energy: -48.757 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.440 local terms energy: -113.049299 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -589.003039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003039 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.310 local terms energy: -197.916984 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -51.561 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -567.532999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532999 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -148.683 Base-Backbone interact. energy: 2.053 local terms energy: -188.113365 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -537.923002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923002 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.567 local terms energy: -185.024472 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -461.618222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.618222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.618222 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.697 local terms energy: -171.352679 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -481.516802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.516802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516802 (E_RNA) where: Base-Base interactions energy: -308.329 where: short stacking energy: -133.906 Base-Backbone interact. energy: -1.040 local terms energy: -172.148542 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -28.963 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -429.261296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.261296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.261296 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.900 local terms energy: -150.885108 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -27.109 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: 173 Temperature: 1.200000 Total energy: -375.529521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.529521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.529521 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -99.427 Base-Backbone interact. energy: 1.689 local terms energy: -135.433689 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -282.084043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.084043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.084043 (E_RNA) where: Base-Base interactions energy: -161.584 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.450 local terms energy: -120.050230 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -277.820620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820620 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.395 local terms energy: -117.261077 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -164.122832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.122832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.122832 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -50.030 Base-Backbone interact. energy: -1.024 local terms energy: -97.121191 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: 7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.283372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.283372 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -166.468 Base-Backbone interact. energy: -1.829 local terms energy: -198.856394 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -53.327 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -559.080421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080421 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -155.847 Base-Backbone interact. energy: 0.804 local terms energy: -184.599004 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -50.419 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -528.035597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035597 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -140.423 Base-Backbone interact. energy: 2.031 local terms energy: -161.583514 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -36.594 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -482.680617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.680617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.680617 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.353 local terms energy: -173.573169 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -25.472 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -438.854528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.854528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.854528 (E_RNA) where: Base-Base interactions energy: -268.826 where: short stacking energy: -120.224 Base-Backbone interact. energy: 1.334 local terms energy: -171.362972 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -462.335241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.335241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.335241 (E_RNA) where: Base-Base interactions energy: -302.846 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.136 local terms energy: -159.353632 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -18.519 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -425.825161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.825161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.825161 (E_RNA) where: Base-Base interactions energy: -268.578 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.375 local terms energy: -156.871947 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -40.591 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -282.056556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.056556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056556 (E_RNA) where: Base-Base interactions energy: -135.525 where: short stacking energy: -67.460 Base-Backbone interact. energy: -1.424 local terms energy: -145.107690 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -6.917 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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -289.563373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.563373 (E_RNA) where: Base-Base interactions energy: -151.127 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.866 local terms energy: -137.571249 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -10.392 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -150.674672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.674672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.674672 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -24.555 Base-Backbone interact. energy: -0.395 local terms energy: -112.547393 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: 6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -595.778002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.778002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778002 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.972 local terms energy: -190.535762 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -56.645 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -558.511745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511745 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -150.429 Base-Backbone interact. energy: -2.298 local terms energy: -182.292904 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -45.912 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -542.908635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.908635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.908635 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -140.672 Base-Backbone interact. energy: 0.021 local terms energy: -182.849343 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -482.677649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677649 (E_RNA) where: Base-Base interactions energy: -302.035 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.362 local terms energy: -180.281193 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -40.838 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -453.775442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775442 (E_RNA) where: Base-Base interactions energy: -284.139 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.755 local terms energy: -168.881620 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -448.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790730 (E_RNA) where: Base-Base interactions energy: -283.068 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.652 local terms energy: -165.070395 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -413.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.120638 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.233 local terms energy: -148.260042 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -302.083883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.083883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083883 (E_RNA) where: Base-Base interactions energy: -174.603 where: short stacking energy: -88.918 Base-Backbone interact. energy: -1.305 local terms energy: -126.175669 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -273.067677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067677 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.820 local terms energy: -116.463994 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -4.959 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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -160.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.486755 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -47.640 Base-Backbone interact. energy: 2.603 local terms energy: -108.695004 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 2.650 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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -580.737532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737532 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.222 local terms energy: -188.305099 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -47.770 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.856013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856013 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -165.648 Base-Backbone interact. energy: -1.237 local terms energy: -188.901777 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -530.728040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728040 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.474 local terms energy: -173.893872 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -464.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.235744 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.105 local terms energy: -166.170748 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -38.576 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -487.424892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424892 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -136.899 Base-Backbone interact. energy: -1.028 local terms energy: -165.080695 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -46.513 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -425.740507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.740507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.740507 (E_RNA) where: Base-Base interactions energy: -264.866 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.988 local terms energy: -159.886450 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -416.067169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.067169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067169 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.716 local terms energy: -154.524767 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -26.775 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: 176 Temperature: 1.250000 Total energy: -291.927925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.927925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.927925 (E_RNA) where: Base-Base interactions energy: -165.907 where: short stacking energy: -78.062 Base-Backbone interact. energy: 0.370 local terms energy: -126.390590 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -19.732 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -287.507526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.507526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.507526 (E_RNA) where: Base-Base interactions energy: -148.243 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.118 local terms energy: -139.146233 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.049 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -153.908823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.908823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.908823 (E_RNA) where: Base-Base interactions energy: -52.892 where: short stacking energy: -37.849 Base-Backbone interact. energy: -1.068 local terms energy: -99.948424 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: 6.604 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -571.213098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213098 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -154.688 Base-Backbone interact. energy: -1.469 local terms energy: -188.512801 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -569.623338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.623338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623338 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.272 local terms energy: -183.798179 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -567.337147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337147 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -147.463 Base-Backbone interact. energy: 2.314 local terms energy: -190.963087 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -48.017 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -518.082030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082030 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.291 local terms energy: -176.483973 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -470.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143327 (E_RNA) where: Base-Base interactions energy: -296.542 where: short stacking energy: -126.201 Base-Backbone interact. energy: -1.584 local terms energy: -172.016647 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -465.810463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.810463 (E_RNA) where: Base-Base interactions energy: -306.968 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.024 local terms energy: -158.819251 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -398.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.455902 (E_RNA) where: Base-Base interactions energy: -252.209 where: short stacking energy: -105.018 Base-Backbone interact. energy: -1.335 local terms energy: -144.912309 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -29.044 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: 177 Temperature: 1.250000 Total energy: -313.912945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.912945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.912945 (E_RNA) where: Base-Base interactions energy: -171.773 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.669 local terms energy: -141.471009 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -273.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987629 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -78.788 Base-Backbone interact. energy: 0.986 local terms energy: -126.417626 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -140.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.879563 (E_RNA) where: Base-Base interactions energy: -38.969 where: short stacking energy: -30.548 Base-Backbone interact. energy: 0.339 local terms energy: -102.249719 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: 8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -575.991973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991973 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -166.018 Base-Backbone interact. energy: -1.541 local terms energy: -189.674599 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.934 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -549.148606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148606 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.443 local terms energy: -187.778388 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -586.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999579 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.355 local terms energy: -192.579968 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -510.217597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.217597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217597 (E_RNA) where: Base-Base interactions energy: -331.343 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.419 local terms energy: -178.455597 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.728 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -454.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.006260 (E_RNA) where: Base-Base interactions energy: -305.187 where: short stacking energy: -117.917 Base-Backbone interact. energy: -1.561 local terms energy: -147.258784 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -26.544 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -465.274964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274964 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -124.633 Base-Backbone interact. energy: -2.002 local terms energy: -161.088338 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -35.920 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: 178 Temperature: 1.200000 Total energy: -299.893184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.893184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.893184 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -89.053 Base-Backbone interact. energy: 0.513 local terms energy: -125.206327 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -407.260806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260806 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.907 local terms energy: -134.885678 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -289.785132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.785132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.785132 (E_RNA) where: Base-Base interactions energy: -156.514 where: short stacking energy: -77.826 Base-Backbone interact. energy: 5.884 local terms energy: -139.155289 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.603 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -165.537051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.537051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.537051 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.642 local terms energy: -107.316711 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 7.090 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -566.392202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392202 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.586 local terms energy: -189.471404 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.908 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -604.782957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782957 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.260 local terms energy: -200.504273 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -53.190 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -539.673228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673228 (E_RNA) where: Base-Base interactions energy: -353.811 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.685 local terms energy: -185.176994 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -45.392 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -471.053806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.053806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.053806 (E_RNA) where: Base-Base interactions energy: -299.175 where: short stacking energy: -129.380 Base-Backbone interact. energy: 4.043 local terms energy: -175.921575 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -467.015020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.015020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.015020 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.678 local terms energy: -164.718703 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -466.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114301 (E_RNA) where: Base-Base interactions energy: -308.915 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.436 local terms energy: -156.763537 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -42.257 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -346.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563967 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.220 local terms energy: -135.258602 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -382.348199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.348199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.348199 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -101.676 Base-Backbone interact. energy: 0.108 local terms energy: -136.783242 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -30.339 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -275.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.886478 (E_RNA) where: Base-Base interactions energy: -147.929 where: short stacking energy: -70.844 Base-Backbone interact. energy: 1.301 local terms energy: -129.258307 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -176.616381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.616381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.616381 (E_RNA) where: Base-Base interactions energy: -79.725 where: short stacking energy: -50.890 Base-Backbone interact. energy: 0.506 local terms energy: -97.397632 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -6.239 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -595.520936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520936 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.769 local terms energy: -197.445391 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -578.658205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658205 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.177 local terms energy: -186.997662 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -537.218024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218024 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.210 local terms energy: -171.674824 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -38.798 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -480.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755868 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -146.528 Base-Backbone interact. energy: 0.213 local terms energy: -159.637130 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -39.792 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -450.587961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.587961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.587961 (E_RNA) where: Base-Base interactions energy: -288.231 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.821 local terms energy: -161.535955 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -32.338 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -438.992276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.992276 (E_RNA) where: Base-Base interactions energy: -276.115 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.250 local terms energy: -162.627125 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.912 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -376.814883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.814883 (E_RNA) where: Base-Base interactions energy: -222.383 where: short stacking energy: -90.138 Base-Backbone interact. energy: -1.268 local terms energy: -153.164114 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -284.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.193855 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -65.498 Base-Backbone interact. energy: -1.194 local terms energy: -125.504681 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -242.736228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.736228 (E_RNA) where: Base-Base interactions energy: -136.946 where: short stacking energy: -67.693 Base-Backbone interact. energy: 1.765 local terms energy: -107.555219 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -160.399615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.399615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.399615 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.916 local terms energy: -104.298931 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -590.619203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619203 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.797 local terms energy: -188.027716 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -559.238719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238719 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.380 local terms energy: -186.961204 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.568 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -549.890172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890172 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.038 local terms energy: -178.080360 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -45.378 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -483.145896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.145896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145896 (E_RNA) where: Base-Base interactions energy: -320.246 where: short stacking energy: -129.967 Base-Backbone interact. energy: -0.549 local terms energy: -162.350942 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -29.551 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: 181 Temperature: 1.100000 Total energy: -464.877991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877991 (E_RNA) where: Base-Base interactions energy: -296.882 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.304 local terms energy: -167.691971 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -437.500777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.500777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.500777 (E_RNA) where: Base-Base interactions energy: -278.652 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.025 local terms energy: -158.823916 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -381.850249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850249 (E_RNA) where: Base-Base interactions energy: -240.477 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.334 local terms energy: -141.040052 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -238.720633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720633 (E_RNA) where: Base-Base interactions energy: -121.989 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.912 local terms energy: -115.820311 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -279.303806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.303806 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -77.072 Base-Backbone interact. energy: -0.248 local terms energy: -126.785709 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -17.514 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -153.588761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.588761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.588761 (E_RNA) where: Base-Base interactions energy: -51.311 where: short stacking energy: -50.638 Base-Backbone interact. energy: 1.220 local terms energy: -103.498158 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -14.332 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -598.591414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591414 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.608 local terms energy: -197.371385 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -559.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090499 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.753 local terms energy: -193.081198 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.008 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -554.193851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193851 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.586 local terms energy: -180.883023 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -483.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211206 (E_RNA) where: Base-Base interactions energy: -315.075 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.258 local terms energy: -167.877878 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -37.460 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -452.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.234685 (E_RNA) where: Base-Base interactions energy: -286.699 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.087 local terms energy: -165.448845 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -37.502 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -462.894716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.894716 (E_RNA) where: Base-Base interactions energy: -300.008 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.129 local terms energy: -162.758069 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -367.792201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.792201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792201 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.802 local terms energy: -137.619858 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -192.902522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.902522 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.174 local terms energy: -120.438770 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -270.358519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.358519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.358519 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.966 local terms energy: -124.666402 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.351 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -157.922168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.922168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.922168 (E_RNA) where: Base-Base interactions energy: -44.617 where: short stacking energy: -44.744 Base-Backbone interact. energy: -1.074 local terms energy: -112.230899 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: 4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -583.368402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368402 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.002 local terms energy: -187.091692 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.055 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -561.045889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.045889 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -155.876 Base-Backbone interact. energy: -1.805 local terms energy: -188.095047 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -539.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784645 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -143.436 Base-Backbone interact. energy: 0.184 local terms energy: -178.353790 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.643 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -485.506668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.506668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506668 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.802 local terms energy: -178.742396 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -39.365 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -410.276266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.276266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.276266 (E_RNA) where: Base-Base interactions energy: -252.601 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.182 local terms energy: -157.493660 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.915 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -462.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.041256 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -122.813 Base-Backbone interact. energy: 0.127 local terms energy: -160.869482 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -33.601 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -360.734974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.734974 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -94.993 Base-Backbone interact. energy: -1.191 local terms energy: -137.618596 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -24.369 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -289.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.971258 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -75.003 Base-Backbone interact. energy: 0.824 local terms energy: -143.573272 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -15.456 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -166.659212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.659212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.659212 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -38.992 Base-Backbone interact. energy: -0.535 local terms energy: -107.214153 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: 4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -158.628812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.628812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.628812 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -42.397 Base-Backbone interact. energy: -0.473 local terms energy: -111.103469 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -0.305 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -576.698130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698130 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.122 local terms energy: -187.140583 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -582.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703361 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.442 local terms energy: -187.839957 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -546.797146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.797146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797146 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -148.144 Base-Backbone interact. energy: -1.347 local terms energy: -174.020526 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -478.895475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.895475 (E_RNA) where: Base-Base interactions energy: -305.025 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.424 local terms energy: -173.446264 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -41.407 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -451.504516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.504516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.504516 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.503 local terms energy: -151.944430 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -365.400435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.400435 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -95.276 Base-Backbone interact. energy: -1.662 local terms energy: -142.311062 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -21.045 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: 184 Temperature: 1.200000 Total energy: -315.151899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.151899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.151899 (E_RNA) where: Base-Base interactions energy: -180.037 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.703 local terms energy: -134.411271 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -359.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.739476 (E_RNA) where: Base-Base interactions energy: -212.712 where: short stacking energy: -82.064 Base-Backbone interact. energy: -1.464 local terms energy: -145.563370 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -24.328 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -174.385892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.385892 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.489 local terms energy: -117.921980 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.042 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -169.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.143127 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.323 local terms energy: -108.250071 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -2.792 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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -566.293861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.293861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293861 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.285 local terms energy: -190.497997 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.407 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -586.003848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003848 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -161.403 Base-Backbone interact. energy: 0.054 local terms energy: -193.954513 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -23.327 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -542.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847513 (E_RNA) where: Base-Base interactions energy: -364.524 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.617 local terms energy: -177.706210 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.679 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -474.319223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319223 (E_RNA) where: Base-Base interactions energy: -307.919 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.291 local terms energy: -166.108598 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -505.569660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569660 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.486 local terms energy: -178.853930 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -47.066 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -382.813357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.813357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.813357 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.733 local terms energy: -143.195595 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -294.418366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.418366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.418366 (E_RNA) where: Base-Base interactions energy: -167.028 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.415 local terms energy: -126.975228 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -15.058 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -341.389489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.389489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.389489 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -93.064 Base-Backbone interact. energy: 0.966 local terms energy: -140.512527 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -184.116924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.116924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116924 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.802 local terms energy: -120.227479 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -27.872 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: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -165.743738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.743738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743738 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.374 local terms energy: -105.200362 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -591.373928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373928 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.269 local terms energy: -196.084351 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -546.298159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298159 (E_RNA) where: Base-Base interactions energy: -368.858 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.321 local terms energy: -177.119080 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -48.380 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -489.102838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102838 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.526 local terms energy: -184.546637 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -521.707812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707812 (E_RNA) where: Base-Base interactions energy: -339.975 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.158 local terms energy: -181.574222 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -43.979 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: 186 Temperature: 1.100000 Total energy: -491.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379565 (E_RNA) where: Base-Base interactions energy: -309.642 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.842 local terms energy: -180.895346 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -42.237 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -395.301638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.301638 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.867 local terms energy: -142.502728 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.343 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -309.528086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.528086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.528086 (E_RNA) where: Base-Base interactions energy: -185.679 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.488 local terms energy: -123.361911 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -284.501958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501958 (E_RNA) where: Base-Base interactions energy: -153.044 where: short stacking energy: -82.323 Base-Backbone interact. energy: 0.061 local terms energy: -131.519384 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -7.609 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -158.913636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.913636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913636 (E_RNA) where: Base-Base interactions energy: -66.720 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.746 local terms energy: -91.447665 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -146.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.952993 (E_RNA) where: Base-Base interactions energy: -48.741 where: short stacking energy: -43.371 Base-Backbone interact. energy: 1.292 local terms energy: -99.503733 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -2.188 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.967524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967524 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.031 local terms energy: -202.016805 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -54.879 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -557.602478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602478 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.331 local terms energy: -186.897302 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -493.635251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635251 (E_RNA) where: Base-Base interactions energy: -317.518 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.309 local terms energy: -175.808067 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -40.848 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -518.503252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503252 (E_RNA) where: Base-Base interactions energy: -338.637 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.391 local terms energy: -179.475782 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -488.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.016741 (E_RNA) where: Base-Base interactions energy: -317.781 where: short stacking energy: -138.137 Base-Backbone interact. energy: 3.274 local terms energy: -173.509537 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -397.587285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.587285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.587285 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -101.553 Base-Backbone interact. energy: -2.850 local terms energy: -149.490212 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -341.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.548856 (E_RNA) where: Base-Base interactions energy: -189.041 where: short stacking energy: -89.995 Base-Backbone interact. energy: -1.315 local terms energy: -151.193176 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -26.633 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -284.919413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.919413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.919413 (E_RNA) where: Base-Base interactions energy: -163.908 where: short stacking energy: -75.663 Base-Backbone interact. energy: 0.094 local terms energy: -121.105170 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -12.339 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -170.712740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.712740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.712740 (E_RNA) where: Base-Base interactions energy: -59.615 where: short stacking energy: -49.326 Base-Backbone interact. energy: 0.303 local terms energy: -111.401655 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -3.521 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -147.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.123287 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -33.256 Base-Backbone interact. energy: 3.266 local terms energy: -109.559929 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: 2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.513472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513472 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.679 local terms energy: -205.347762 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -51.962 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -554.875222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875222 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -148.196 Base-Backbone interact. energy: -1.616 local terms energy: -187.182815 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -524.852187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852187 (E_RNA) where: Base-Base interactions energy: -345.779 where: short stacking energy: -142.959 Base-Backbone interact. energy: 0.827 local terms energy: -179.900273 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -495.391985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391985 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -135.238 Base-Backbone interact. energy: 2.385 local terms energy: -175.590899 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -37.664 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -473.264531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264531 (E_RNA) where: Base-Base interactions energy: -314.171 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.283 local terms energy: -158.810879 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -37.738 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -409.282470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.282470 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -116.752 Base-Backbone interact. energy: -1.328 local terms energy: -138.034513 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -29.844 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -301.947411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.947411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.947411 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -69.666 Base-Backbone interact. energy: -0.571 local terms energy: -141.262769 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -12.072 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -299.765838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.765838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.765838 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.802 local terms energy: -129.619774 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -167.722791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722791 (E_RNA) where: Base-Base interactions energy: -54.758 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.949 local terms energy: -112.016184 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: 1.838 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -157.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.032730 (E_RNA) where: Base-Base interactions energy: -37.496 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.685 local terms energy: -118.851952 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.995522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995522 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -170.191 Base-Backbone interact. energy: -1.052 local terms energy: -200.858614 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -551.287605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.287605 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.612 local terms energy: -193.174799 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -546.485336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.485336 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.290 local terms energy: -180.297088 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -484.904966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.904966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.904966 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -128.129 Base-Backbone interact. energy: 0.523 local terms energy: -166.361487 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -33.458 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: 189 Temperature: 1.100000 Total energy: -465.215495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215495 (E_RNA) where: Base-Base interactions energy: -296.567 where: short stacking energy: -138.993 Base-Backbone interact. energy: 0.599 local terms energy: -169.247581 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -400.294413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.294413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.294413 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.095 local terms energy: -149.773161 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -292.870033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.870033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.870033 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -86.019 Base-Backbone interact. energy: -1.618 local terms energy: -124.724087 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -315.842815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.842815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.842815 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -76.975 Base-Backbone interact. energy: -1.574 local terms energy: -126.183066 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -16.078 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -168.778088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778088 (E_RNA) where: Base-Base interactions energy: -52.274 where: short stacking energy: -31.247 Base-Backbone interact. energy: -1.296 local terms energy: -115.207969 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: 3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -146.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.855797 (E_RNA) where: Base-Base interactions energy: -44.846 where: short stacking energy: -40.944 Base-Backbone interact. energy: -0.082 local terms energy: -101.928258 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -11.483 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -602.293605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293605 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -168.648 Base-Backbone interact. energy: 0.427 local terms energy: -192.720217 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -53.179 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -528.205141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.205141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205141 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.578 local terms energy: -178.828663 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -42.088 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: 190 Temperature: 1.000000 Total energy: -528.442282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442282 (E_RNA) where: Base-Base interactions energy: -351.715 where: short stacking energy: -141.251 Base-Backbone interact. energy: 0.684 local terms energy: -177.411016 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -471.110125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.110125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.110125 (E_RNA) where: Base-Base interactions energy: -303.466 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.407 local terms energy: -167.237099 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -459.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617867 (E_RNA) where: Base-Base interactions energy: -306.641 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.109 local terms energy: -152.868321 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -372.651918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.651918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.651918 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -103.774 Base-Backbone interact. energy: -0.026 local terms energy: -140.392079 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -306.266214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.266214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.266214 (E_RNA) where: Base-Base interactions energy: -172.085 where: short stacking energy: -94.680 Base-Backbone interact. energy: 0.335 local terms energy: -134.516277 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -311.247617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.247617 (E_RNA) where: Base-Base interactions energy: -182.586 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.917 local terms energy: -127.744667 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -167.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.417284 (E_RNA) where: Base-Base interactions energy: -58.414 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.128 local terms energy: -108.875130 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -3.369 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -152.855126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.855126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.855126 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -47.199 Base-Backbone interact. energy: 2.245 local terms energy: -107.479725 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -596.499257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499257 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.366 local terms energy: -195.808070 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.715 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -547.213748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213748 (E_RNA) where: Base-Base interactions energy: -364.024 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.301 local terms energy: -182.889510 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -533.391945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.391945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.391945 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.353 local terms energy: -173.127172 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -460.484233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.484233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.484233 (E_RNA) where: Base-Base interactions energy: -282.750 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.803 local terms energy: -176.931604 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -437.612901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.612901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612901 (E_RNA) where: Base-Base interactions energy: -282.376 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.186 local terms energy: -155.050858 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -361.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.660894 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -101.981 Base-Backbone interact. energy: 1.276 local terms energy: -153.292550 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -23.861 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -289.717926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.717926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717926 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.469 local terms energy: -129.643884 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -14.112 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -283.689673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689673 (E_RNA) where: Base-Base interactions energy: -147.753 where: short stacking energy: -70.771 Base-Backbone interact. energy: -2.268 local terms energy: -133.668699 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -163.437659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.437659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.437659 (E_RNA) where: Base-Base interactions energy: -58.571 where: short stacking energy: -52.377 Base-Backbone interact. energy: 0.773 local terms energy: -105.639693 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -0.605 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: 191 Temperature: 1.350000 Total energy: -155.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.676984 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.438 local terms energy: -106.558037 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -0.555 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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -617.528823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.528823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.528823 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.805 local terms energy: -189.208200 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -546.816513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816513 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.174 local terms energy: -181.150329 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.842 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: 192 Temperature: 1.000000 Total energy: -546.329871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329871 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -142.358 Base-Backbone interact. energy: -1.043 local terms energy: -178.323916 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -41.605 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -471.342768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.342768 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.761 local terms energy: -182.630156 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -468.728448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728448 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.298 local terms energy: -166.989935 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -357.617918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.617918 (E_RNA) where: Base-Base interactions energy: -213.251 where: short stacking energy: -96.606 Base-Backbone interact. energy: -2.396 local terms energy: -141.971260 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -21.677 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -293.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.967446 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -74.391 Base-Backbone interact. energy: 2.846 local terms energy: -138.040794 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -15.683 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -288.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.105801 (E_RNA) where: Base-Base interactions energy: -152.802 where: short stacking energy: -77.389 Base-Backbone interact. energy: 1.046 local terms energy: -136.349493 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -165.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.119183 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.343 local terms energy: -97.282399 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.332 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -147.155727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.155727 (E_RNA) where: Base-Base interactions energy: -41.765 where: short stacking energy: -39.267 Base-Backbone interact. energy: -2.002 local terms energy: -103.388386 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598314 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.855 local terms energy: -199.617400 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -555.807187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807187 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.212 local terms energy: -182.218893 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -545.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621850 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.181 local terms energy: -173.381555 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -45.666 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -482.351310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351310 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.219 local terms energy: -173.838913 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -439.604967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.604967 (E_RNA) where: Base-Base interactions energy: -274.694 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.427 local terms energy: -164.484314 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -375.539632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.539632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539632 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.414 local terms energy: -131.347957 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -315.816214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.816214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.816214 (E_RNA) where: Base-Base interactions energy: -171.671 where: short stacking energy: -82.180 Base-Backbone interact. energy: 0.938 local terms energy: -145.083253 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -18.482 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -279.196217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.196217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.196217 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -84.381 Base-Backbone interact. energy: 2.109 local terms energy: -122.549177 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -14.273 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -210.047065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.047065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.047065 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -51.088 Base-Backbone interact. energy: -0.304 local terms energy: -116.185827 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -8.132 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -144.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601914 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -35.565 Base-Backbone interact. energy: -0.520 local terms energy: -96.759000 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: 7.313 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -601.930364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930364 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.589 local terms energy: -205.091347 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -27.023 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -546.479095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479095 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.459 local terms energy: -180.002390 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.928 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: 194 Temperature: 1.000000 Total energy: -533.960266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.960266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960266 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.320 local terms energy: -178.144436 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -499.574808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.574808 (E_RNA) where: Base-Base interactions energy: -321.438 where: short stacking energy: -135.447 Base-Backbone interact. energy: 2.445 local terms energy: -180.581780 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -44.749 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -440.419616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.419616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.419616 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.221 local terms energy: -161.919743 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -30.219 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -341.852314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.852314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852314 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.341 local terms energy: -146.194368 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -22.950 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -292.256834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256834 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -78.613 Base-Backbone interact. energy: 2.608 local terms energy: -127.512337 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -6.037 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -281.010054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.010054 (E_RNA) where: Base-Base interactions energy: -152.084 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.174 local terms energy: -128.752464 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -166.474263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.474263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.474263 (E_RNA) where: Base-Base interactions energy: -58.816 where: short stacking energy: -52.802 Base-Backbone interact. energy: 1.688 local terms energy: -109.347214 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -160.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.560575 (E_RNA) where: Base-Base interactions energy: -61.756 where: short stacking energy: -55.710 Base-Backbone interact. energy: -0.999 local terms energy: -97.805697 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: 0.319 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.915904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915904 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -177.237 Base-Backbone interact. energy: -2.013 local terms energy: -198.922049 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -57.601 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -543.422624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422624 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -148.775 Base-Backbone interact. energy: -1.095 local terms energy: -166.739633 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -46.965 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.000850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000850 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -154.504 Base-Backbone interact. energy: 1.810 local terms energy: -192.525816 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -505.597679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.597679 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.037 local terms energy: -169.304364 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -26.850 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -455.542093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.542093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.542093 (E_RNA) where: Base-Base interactions energy: -292.293 where: short stacking energy: -118.310 Base-Backbone interact. energy: -2.488 local terms energy: -160.761366 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -340.262636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262636 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.735 local terms energy: -132.960307 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -299.096970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.096970 (E_RNA) where: Base-Base interactions energy: -172.107 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.759 local terms energy: -126.230801 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -9.811 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -287.505820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.505820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505820 (E_RNA) where: Base-Base interactions energy: -165.312 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.624 local terms energy: -121.569410 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -169.889863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.889863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.889863 (E_RNA) where: Base-Base interactions energy: -58.197 where: short stacking energy: -41.011 Base-Backbone interact. energy: -2.405 local terms energy: -109.287979 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -0.452 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -149.227017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.227017 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -33.555 Base-Backbone interact. energy: 1.874 local terms energy: -95.956131 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 8.856 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -599.454999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454999 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.098 local terms energy: -203.144666 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -53.742 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -537.119613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119613 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -141.807 Base-Backbone interact. energy: -1.035 local terms energy: -174.592020 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -540.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956754 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.389 local terms energy: -178.510204 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -44.281 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -500.553960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553960 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.964 local terms energy: -169.758038 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -476.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954497 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.946 local terms energy: -160.562654 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.938 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -366.117642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.117642 (E_RNA) where: Base-Base interactions energy: -209.096 where: short stacking energy: -86.642 Base-Backbone interact. energy: -1.638 local terms energy: -155.383349 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.218 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -327.955660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.955660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.955660 (E_RNA) where: Base-Base interactions energy: -189.687 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.401 local terms energy: -137.867932 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -26.106 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -285.315408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.315408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.315408 (E_RNA) where: Base-Base interactions energy: -160.757 where: short stacking energy: -79.480 Base-Backbone interact. energy: -1.322 local terms energy: -123.236805 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -16.291 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -171.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.268663 (E_RNA) where: Base-Base interactions energy: -54.681 where: short stacking energy: -47.069 Base-Backbone interact. energy: 0.367 local terms energy: -116.955518 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.648 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -154.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418966 (E_RNA) where: Base-Base interactions energy: -46.578 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.434 local terms energy: -107.406895 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -591.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.014587 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -161.108 Base-Backbone interact. energy: 0.408 local terms energy: -200.342787 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -53.060 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -542.589773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589773 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.383 local terms energy: -177.912913 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -527.991775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991775 (E_RNA) where: Base-Base interactions energy: -330.102 where: short stacking energy: -138.412 Base-Backbone interact. energy: -1.093 local terms energy: -196.796617 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -536.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703571 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.457 local terms energy: -168.457965 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -455.610982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.610982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.610982 (E_RNA) where: Base-Base interactions energy: -289.065 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.046 local terms energy: -166.500036 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -422.795680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795680 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.092 local terms energy: -154.993008 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -37.624 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -298.040263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.040263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.040263 (E_RNA) where: Base-Base interactions energy: -167.523 where: short stacking energy: -80.696 Base-Backbone interact. energy: -1.410 local terms energy: -129.107063 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -296.038453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.038453 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -79.023 Base-Backbone interact. energy: 0.288 local terms energy: -139.917592 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -173.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.891056 (E_RNA) where: Base-Base interactions energy: -68.472 where: short stacking energy: -51.229 Base-Backbone interact. energy: -1.348 local terms energy: -104.070512 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -153.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.414229 (E_RNA) where: Base-Base interactions energy: -47.597 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.400 local terms energy: -105.417332 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: 0.118 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.142203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142203 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.284 local terms energy: -198.349241 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -554.848752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.848752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848752 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.842 local terms energy: -182.594933 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -559.534663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534663 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -158.783 Base-Backbone interact. energy: 0.114 local terms energy: -186.205637 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.065 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: 198 Temperature: 1.050000 Total energy: -516.857681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857681 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.230 local terms energy: -173.917136 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.378 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -464.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562243 (E_RNA) where: Base-Base interactions energy: -290.147 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.847 local terms energy: -173.568224 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -37.038 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -399.016111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.016111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016111 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -101.026 Base-Backbone interact. energy: 0.913 local terms energy: -160.226740 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -299.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.789536 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.740 local terms energy: -139.013579 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -12.399 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -306.226764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.226764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226764 (E_RNA) where: Base-Base interactions energy: -174.870 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.576 local terms energy: -130.780433 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -154.907927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.907927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.907927 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.485 local terms energy: -101.326304 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -17.508 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -143.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.591537 (E_RNA) where: Base-Base interactions energy: -36.459 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.498 local terms energy: -106.634075 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -0.118 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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -587.987029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987029 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.328 local terms energy: -185.415852 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.619 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -577.689532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689532 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.822 local terms energy: -171.040062 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.570 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -533.087482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087482 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -135.271 Base-Backbone interact. energy: -2.070 local terms energy: -179.439417 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -522.008106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008106 (E_RNA) where: Base-Base interactions energy: -353.618 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.144 local terms energy: -168.246065 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -450.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.532502 (E_RNA) where: Base-Base interactions energy: -279.789 where: short stacking energy: -130.732 Base-Backbone interact. energy: 0.826 local terms energy: -171.569693 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -410.467177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.467177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.467177 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.260 local terms energy: -169.285049 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -301.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566790 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.621 local terms energy: -128.071226 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -15.916 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -308.080673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080673 (E_RNA) where: Base-Base interactions energy: -187.021 where: short stacking energy: -63.804 Base-Backbone interact. energy: 1.243 local terms energy: -122.302731 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -5.042 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -161.011140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.011140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.011140 (E_RNA) where: Base-Base interactions energy: -52.835 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.728 local terms energy: -107.447711 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -20.680 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -159.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.406418 (E_RNA) where: Base-Base interactions energy: -48.513 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.480 local terms energy: -110.413718 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: 5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.733332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733332 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.795 local terms energy: -196.228014 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -52.407 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -565.840218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840218 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.378 local terms energy: -184.831060 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -509.364444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.364444 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.261 local terms energy: -165.965100 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -531.197505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.197505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197505 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -143.459 Base-Backbone interact. energy: -2.795 local terms energy: -174.789161 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -42.700 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -454.822106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.822106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.822106 (E_RNA) where: Base-Base interactions energy: -284.437 where: short stacking energy: -132.628 Base-Backbone interact. energy: 0.747 local terms energy: -171.132311 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.140 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -421.593756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.593756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.593756 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -114.679 Base-Backbone interact. energy: -2.207 local terms energy: -157.515770 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -32.929 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -304.111217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.111217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.111217 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -94.191 Base-Backbone interact. energy: 5.769 local terms energy: -141.146494 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -28.157 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -305.328868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.328868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328868 (E_RNA) where: Base-Base interactions energy: -154.646 where: short stacking energy: -78.037 Base-Backbone interact. energy: 0.838 local terms energy: -151.520826 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -192.689596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.689596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.689596 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.417 local terms energy: -116.227720 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -153.187438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.187438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.187438 (E_RNA) where: Base-Base interactions energy: -57.096 where: short stacking energy: -49.874 Base-Backbone interact. energy: 0.761 local terms energy: -96.851665 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -587.632677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632677 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.389 local terms energy: -191.011084 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -565.163445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163445 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.138 local terms energy: -190.881358 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.467 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -534.663369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.663369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663369 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.549 local terms energy: -177.164419 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -502.694622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694622 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -117.755 Base-Backbone interact. energy: -1.357 local terms energy: -173.312112 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -37.532 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -457.735160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735160 (E_RNA) where: Base-Base interactions energy: -286.909 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.218 local terms energy: -170.607692 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -36.760 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -399.810454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.810454 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.910 local terms energy: -144.877782 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -25.388 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -309.512167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.512167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.512167 (E_RNA) where: Base-Base interactions energy: -172.984 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.093 local terms energy: -136.435520 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -22.182 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -287.755163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.755163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.755163 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -87.976 Base-Backbone interact. energy: -1.424 local terms energy: -124.201035 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -158.550874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.550874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.550874 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -34.964 Base-Backbone interact. energy: -0.705 local terms energy: -121.325654 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -0.476 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -161.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365675 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.695 local terms energy: -108.211548 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -2.767 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270405 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -161.772 Base-Backbone interact. energy: 1.501 local terms energy: -192.146668 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -560.037682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037682 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.311 local terms energy: -181.500891 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -542.714697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714697 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.231 local terms energy: -182.946592 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -43.045 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -484.308579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308579 (E_RNA) where: Base-Base interactions energy: -312.932 where: short stacking energy: -131.153 Base-Backbone interact. energy: 2.232 local terms energy: -173.608797 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -37.671 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -466.252666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.252666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252666 (E_RNA) where: Base-Base interactions energy: -297.638 where: short stacking energy: -130.746 Base-Backbone interact. energy: 0.836 local terms energy: -169.450349 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -425.812013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.812013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.812013 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.491 local terms energy: -154.044491 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -296.665144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.665144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.665144 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.946 local terms energy: -112.596422 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -283.691602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.691602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.691602 (E_RNA) where: Base-Base interactions energy: -146.930 where: short stacking energy: -67.810 Base-Backbone interact. energy: -0.045 local terms energy: -136.716820 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -13.975 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -183.277266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.277266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.277266 (E_RNA) where: Base-Base interactions energy: -58.847 where: short stacking energy: -46.303 Base-Backbone interact. energy: -1.665 local terms energy: -122.765137 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -153.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.078438 (E_RNA) where: Base-Base interactions energy: -55.239 where: short stacking energy: -31.015 Base-Backbone interact. energy: 0.609 local terms energy: -98.447956 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.993 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -598.266758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266758 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.049 local terms energy: -204.547477 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -52.082 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -557.687605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687605 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.269 local terms energy: -189.504288 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -528.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987197 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.191 local terms energy: -171.337220 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -462.936271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.936271 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -124.992 Base-Backbone interact. energy: 0.906 local terms energy: -168.842695 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -25.369 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -465.304596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.304596 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.708 local terms energy: -164.083061 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -442.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.170089 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.646 local terms energy: -152.964885 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.995 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: 203 Temperature: 1.200000 Total energy: -294.698713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.698713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.698713 (E_RNA) where: Base-Base interactions energy: -146.826 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.726 local terms energy: -147.146756 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -191.424154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.424154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.424154 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -58.362 Base-Backbone interact. energy: 0.210 local terms energy: -125.413595 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: 0.280 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -277.068797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.068797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.068797 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.320 local terms energy: -122.335088 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.120 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -216.091834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.091834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091834 (E_RNA) where: Base-Base interactions energy: -97.506 where: short stacking energy: -76.067 Base-Backbone interact. energy: 0.634 local terms energy: -119.220568 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -11.602 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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.103185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103185 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.269 local terms energy: -199.950593 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -56.074 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -554.966328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966328 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.152 local terms energy: -181.100785 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -543.218489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218489 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.401 local terms energy: -169.964969 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -39.029 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -464.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.458685 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -130.488 Base-Backbone interact. energy: -0.325 local terms energy: -163.823377 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.648 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -427.597824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.597824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.597824 (E_RNA) where: Base-Base interactions energy: -303.181 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.633 local terms energy: -123.783852 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -448.832140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.832140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832140 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.369 local terms energy: -147.904541 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -307.014777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.014777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014777 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.636 local terms energy: -137.812549 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -243.991407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.991407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.991407 (E_RNA) where: Base-Base interactions energy: -104.762 where: short stacking energy: -58.145 Base-Backbone interact. energy: -1.374 local terms energy: -137.855433 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -279.179084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.179084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.179084 (E_RNA) where: Base-Base interactions energy: -150.648 where: short stacking energy: -69.195 Base-Backbone interact. energy: 1.808 local terms energy: -130.339203 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -15.386 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -162.799807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.799807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.799807 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -47.728 Base-Backbone interact. energy: 1.866 local terms energy: -105.367220 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: 0.968 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.364219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364219 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -170.697 Base-Backbone interact. energy: -1.112 local terms energy: -192.192612 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -24.551 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -583.204769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204769 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -164.442 Base-Backbone interact. energy: -2.063 local terms energy: -193.115475 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.681 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -540.949831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.949831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949831 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.054 local terms energy: -180.776779 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.138 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -471.135544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135544 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -133.023 Base-Backbone interact. energy: -1.719 local terms energy: -168.744873 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -42.451 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -434.235726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.235726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.235726 (E_RNA) where: Base-Base interactions energy: -273.396 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.840 local terms energy: -159.998882 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -445.031851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.031851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.031851 (E_RNA) where: Base-Base interactions energy: -292.530 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.191 local terms energy: -152.310814 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -316.959646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.959646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.959646 (E_RNA) where: Base-Base interactions energy: -184.042 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.503 local terms energy: -132.415464 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -276.788742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.788742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.788742 (E_RNA) where: Base-Base interactions energy: -152.174 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.101 local terms energy: -124.513914 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -225.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.295590 (E_RNA) where: Base-Base interactions energy: -119.659 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.705 local terms energy: -104.931261 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -0.430 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -163.047532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.047532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.047532 (E_RNA) where: Base-Base interactions energy: -74.513 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.717 local terms energy: -87.817414 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: 4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -589.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258907 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -166.871 Base-Backbone interact. energy: -1.536 local terms energy: -192.791499 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -50.302 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -578.852891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852891 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.125 local terms energy: -199.221718 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -500.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.274935 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.727 local terms energy: -178.250813 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -46.245 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -530.483743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.483743 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.211 local terms energy: -173.372225 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -471.702588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.702588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.702588 (E_RNA) where: Base-Base interactions energy: -317.002 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.321 local terms energy: -154.378933 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -396.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.317228 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -105.041 Base-Backbone interact. energy: -1.306 local terms energy: -148.539646 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -28.624 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -300.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.906831 (E_RNA) where: Base-Base interactions energy: -155.487 where: short stacking energy: -78.565 Base-Backbone interact. energy: 0.608 local terms energy: -146.028258 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -290.042276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.042276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.042276 (E_RNA) where: Base-Base interactions energy: -154.992 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.817 local terms energy: -134.233063 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -221.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.941931 (E_RNA) where: Base-Base interactions energy: -105.022 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.571 local terms energy: -116.348511 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -150.912806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.912806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.912806 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -25.628 Base-Backbone interact. energy: 0.261 local terms energy: -107.309734 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: 8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.274880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274880 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.695 local terms energy: -204.018514 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -572.305224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305224 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.359 local terms energy: -177.927819 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -492.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148397 (E_RNA) where: Base-Base interactions energy: -319.623 where: short stacking energy: -129.647 Base-Backbone interact. energy: 0.274 local terms energy: -172.799251 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -525.397880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397880 (E_RNA) where: Base-Base interactions energy: -352.702 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.434 local terms energy: -172.261096 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -482.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.892932 (E_RNA) where: Base-Base interactions energy: -310.347 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.724 local terms energy: -171.821501 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -38.687 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -394.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345306 (E_RNA) where: Base-Base interactions energy: -242.697 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.342 local terms energy: -151.305583 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -31.201 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -315.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.760115 (E_RNA) where: Base-Base interactions energy: -180.540 where: short stacking energy: -87.889 Base-Backbone interact. energy: -0.190 local terms energy: -135.030886 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -19.040 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -241.660880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.660880 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.982 local terms energy: -114.191215 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -282.545551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545551 (E_RNA) where: Base-Base interactions energy: -152.002 where: short stacking energy: -75.332 Base-Backbone interact. energy: 5.041 local terms energy: -135.584911 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -173.231392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.231392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.231392 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.347 local terms energy: -109.529872 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -9.083 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -589.734698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734698 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -159.620 Base-Backbone interact. energy: 1.846 local terms energy: -192.372750 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -570.382810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382810 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.353 local terms energy: -183.034906 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -539.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562043 (E_RNA) where: Base-Base interactions energy: -360.662 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.810 local terms energy: -178.090247 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.682 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -486.038404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038404 (E_RNA) where: Base-Base interactions energy: -303.077 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.196 local terms energy: -182.765418 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -477.644883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.644883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.644883 (E_RNA) where: Base-Base interactions energy: -307.471 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.591 local terms energy: -169.583450 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -405.102409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.102409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102409 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -114.904 Base-Backbone interact. energy: -1.998 local terms energy: -138.240744 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -289.006984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.006984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.006984 (E_RNA) where: Base-Base interactions energy: -158.192 where: short stacking energy: -86.440 Base-Backbone interact. energy: 2.141 local terms energy: -132.955734 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -223.955716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.955716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955716 (E_RNA) where: Base-Base interactions energy: -94.429 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.430 local terms energy: -129.096553 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -9.471 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -277.348178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.348178 (E_RNA) where: Base-Base interactions energy: -144.514 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.251 local terms energy: -132.583810 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -152.057074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.057074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.057074 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.377 local terms energy: -108.847669 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: 7.053 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -594.818309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818309 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -169.442 Base-Backbone interact. energy: -1.102 local terms energy: -196.949393 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -560.560352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560352 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.744 local terms energy: -187.933410 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.878 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -524.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.454730 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.398 local terms energy: -167.256606 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.233 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -483.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817457 (E_RNA) where: Base-Base interactions energy: -318.019 where: short stacking energy: -114.626 Base-Backbone interact. energy: -1.631 local terms energy: -164.168041 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -451.144125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144125 (E_RNA) where: Base-Base interactions energy: -279.821 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.096 local terms energy: -171.227423 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -37.890 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -424.833688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.833688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.833688 (E_RNA) where: Base-Base interactions energy: -268.135 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.562 local terms energy: -156.136820 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.647 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -304.182334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182334 (E_RNA) where: Base-Base interactions energy: -169.886 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.822 local terms energy: -133.474353 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -14.294 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -284.909183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.909183 (E_RNA) where: Base-Base interactions energy: -157.433 where: short stacking energy: -82.229 Base-Backbone interact. energy: 0.645 local terms energy: -128.121063 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -186.253996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.253996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.253996 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -45.028 Base-Backbone interact. energy: 0.803 local terms energy: -116.413492 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: 8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -164.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.923961 (E_RNA) where: Base-Base interactions energy: -51.015 where: short stacking energy: -42.164 Base-Backbone interact. energy: 2.097 local terms energy: -116.006404 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -597.153016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153016 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -155.488 Base-Backbone interact. energy: -1.293 local terms energy: -193.144783 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.847 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -577.667276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667276 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -151.452 Base-Backbone interact. energy: 0.055 local terms energy: -198.772747 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -542.238137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238137 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.319 local terms energy: -178.151156 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -45.632 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -477.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.152722 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.286 local terms energy: -170.510905 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -27.492 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -459.485803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.485803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.485803 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.007 local terms energy: -152.641293 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -45.123 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -407.677696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.677696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.677696 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.906 local terms energy: -152.683367 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -26.033 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -293.705328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.705328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.705328 (E_RNA) where: Base-Base interactions energy: -161.306 where: short stacking energy: -83.429 Base-Backbone interact. energy: -1.587 local terms energy: -130.812080 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -18.225 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -287.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.153301 (E_RNA) where: Base-Base interactions energy: -158.537 where: short stacking energy: -73.857 Base-Backbone interact. energy: 0.823 local terms energy: -129.439519 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -160.862335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.862335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.862335 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.655 local terms energy: -128.493461 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -151.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.302704 (E_RNA) where: Base-Base interactions energy: -53.717 where: short stacking energy: -42.403 Base-Backbone interact. energy: -0.622 local terms energy: -96.963794 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: 0.174 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -596.797595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797595 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -163.342 Base-Backbone interact. energy: 0.761 local terms energy: -195.244290 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -568.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026745 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.652 local terms energy: -193.041109 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -531.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917438 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.609 local terms energy: -171.159302 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -43.012 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -490.881588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.881588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881588 (E_RNA) where: Base-Base interactions energy: -303.438 where: short stacking energy: -142.080 Base-Backbone interact. energy: -1.219 local terms energy: -186.225339 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -46.659 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -468.425879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.425879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425879 (E_RNA) where: Base-Base interactions energy: -318.356 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.262 local terms energy: -149.807891 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -417.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.029754 (E_RNA) where: Base-Base interactions energy: -272.090 where: short stacking energy: -116.598 Base-Backbone interact. energy: -0.244 local terms energy: -144.695728 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -28.126 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -306.265061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.265061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.265061 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -94.650 Base-Backbone interact. energy: 0.602 local terms energy: -140.206542 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -20.994 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -290.234500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.234500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.234500 (E_RNA) where: Base-Base interactions energy: -169.017 where: short stacking energy: -85.901 Base-Backbone interact. energy: 0.496 local terms energy: -121.713294 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -164.525774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.525774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.525774 (E_RNA) where: Base-Base interactions energy: -60.993 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.671 local terms energy: -102.861578 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: 1.341 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -153.491325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.491325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.491325 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -53.871 Base-Backbone interact. energy: 1.614 local terms energy: -90.915089 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -0.161 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -576.812345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812345 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.754 local terms energy: -184.009227 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.316 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070874 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.697 local terms energy: -194.793096 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -31.063 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -551.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914119 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -143.520 Base-Backbone interact. energy: 1.295 local terms energy: -189.599710 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -487.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.043591 (E_RNA) where: Base-Base interactions energy: -321.903 where: short stacking energy: -138.825 Base-Backbone interact. energy: -1.474 local terms energy: -163.667182 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -469.552541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.552541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.552541 (E_RNA) where: Base-Base interactions energy: -300.253 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.443 local terms energy: -168.856569 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -416.893148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893148 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -102.487 Base-Backbone interact. energy: 0.362 local terms energy: -160.232812 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -32.258 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -314.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.390719 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -95.409 Base-Backbone interact. energy: 2.150 local terms energy: -128.362271 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -13.728 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -282.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995611 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.536 local terms energy: -127.796533 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -197.917451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.917451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.917451 (E_RNA) where: Base-Base interactions energy: -95.801 where: short stacking energy: -53.955 Base-Backbone interact. energy: 0.576 local terms energy: -102.692858 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -0.051 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -164.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.577896 (E_RNA) where: Base-Base interactions energy: -70.333 where: short stacking energy: -45.389 Base-Backbone interact. energy: -0.157 local terms energy: -94.087309 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -588.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617831 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -156.491 Base-Backbone interact. energy: -2.666 local terms energy: -185.819546 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -48.966 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -580.950343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950343 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.948 local terms energy: -186.907839 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -563.054583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054583 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -163.066 Base-Backbone interact. energy: 0.210 local terms energy: -187.528916 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.925 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -508.861263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.861263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861263 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -133.101 Base-Backbone interact. energy: 0.463 local terms energy: -173.409509 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -447.129474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.129474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129474 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -119.897 Base-Backbone interact. energy: 0.703 local terms energy: -168.381969 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -432.936778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.936778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.936778 (E_RNA) where: Base-Base interactions energy: -280.288 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.922 local terms energy: -151.726101 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -297.041875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.041875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041875 (E_RNA) where: Base-Base interactions energy: -165.184 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.773 local terms energy: -131.084372 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -296.529659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.529659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529659 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -99.575 Base-Backbone interact. energy: 2.671 local terms energy: -119.519304 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -232.096413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.096413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.096413 (E_RNA) where: Base-Base interactions energy: -114.980 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.266 local terms energy: -116.850230 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -154.679297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.679297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.679297 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.440 local terms energy: -100.083118 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -605.723874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723874 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.801 local terms energy: -182.060604 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.914 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -578.075073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075073 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -158.037 Base-Backbone interact. energy: 0.215 local terms energy: -193.834070 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -52.176 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -549.405931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405931 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -138.724 Base-Backbone interact. energy: -2.245 local terms energy: -187.827436 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -42.767 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -479.827035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.827035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827035 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -129.120 Base-Backbone interact. energy: 1.699 local terms energy: -165.716989 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -467.625291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.625291 (E_RNA) where: Base-Base interactions energy: -294.569 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.350 local terms energy: -172.706116 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -38.278 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -432.456284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.456284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.456284 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -120.250 Base-Backbone interact. energy: -0.370 local terms energy: -164.406118 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -284.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.003482 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.586 local terms energy: -132.314930 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -293.937553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.937553 (E_RNA) where: Base-Base interactions energy: -178.376 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.219 local terms energy: -115.343353 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -212.601055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.601055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.601055 (E_RNA) where: Base-Base interactions energy: -98.883 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.514 local terms energy: -113.204376 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -184.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136825 (E_RNA) where: Base-Base interactions energy: -80.572 where: short stacking energy: -46.914 Base-Backbone interact. energy: -0.854 local terms energy: -102.710854 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -598.626859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626859 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -162.295 Base-Backbone interact. energy: -1.797 local terms energy: -198.779450 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -51.257 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -565.183824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183824 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.727 local terms energy: -182.492706 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -539.123721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123721 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.043 local terms energy: -180.942096 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -481.408342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.408342 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -146.520 Base-Backbone interact. energy: -1.473 local terms energy: -174.056430 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.414 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -454.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.774379 (E_RNA) where: Base-Base interactions energy: -293.598 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.418 local terms energy: -160.757812 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -30.255 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -447.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.991970 (E_RNA) where: Base-Base interactions energy: -283.267 where: short stacking energy: -112.765 Base-Backbone interact. energy: 2.092 local terms energy: -166.817180 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -292.791905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.791905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.791905 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.819 local terms energy: -120.528795 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -290.848711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.848711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.848711 (E_RNA) where: Base-Base interactions energy: -158.200 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.513 local terms energy: -132.135362 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -13.782 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -169.933198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.933198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.933198 (E_RNA) where: Base-Base interactions energy: -58.669 where: short stacking energy: -52.947 Base-Backbone interact. energy: -0.217 local terms energy: -111.047200 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -0.586 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -156.470698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.470698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.470698 (E_RNA) where: Base-Base interactions energy: -55.420 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.916 local terms energy: -100.135068 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.555 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.550455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550455 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -163.717 Base-Backbone interact. energy: 0.201 local terms energy: -197.091388 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -564.722278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.722278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722278 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.541 local terms energy: -195.503053 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -56.308 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -534.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777111 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -142.804 Base-Backbone interact. energy: -1.423 local terms energy: -181.373593 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -43.246 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -480.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247386 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.966 local terms energy: -183.072380 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -464.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.920983 (E_RNA) where: Base-Base interactions energy: -298.530 where: short stacking energy: -121.433 Base-Backbone interact. energy: -1.503 local terms energy: -164.887644 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -444.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.168854 (E_RNA) where: Base-Base interactions energy: -295.415 where: short stacking energy: -121.307 Base-Backbone interact. energy: 1.575 local terms energy: -150.328057 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -31.884 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -322.287160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287160 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -92.406 Base-Backbone interact. energy: -2.730 local terms energy: -140.047161 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -292.918294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.918294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918294 (E_RNA) where: Base-Base interactions energy: -168.383 where: short stacking energy: -88.890 Base-Backbone interact. energy: 1.678 local terms energy: -126.213256 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -172.619573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.619573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.619573 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -57.628 Base-Backbone interact. energy: 1.577 local terms energy: -115.271590 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -5.533 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -157.185533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.185533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.185533 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.889 local terms energy: -113.739678 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: 7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -593.603762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603762 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.372 local terms energy: -198.740693 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -52.272 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -576.699665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699665 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -164.462 Base-Backbone interact. energy: 0.797 local terms energy: -204.906772 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -528.083912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083912 (E_RNA) where: Base-Base interactions energy: -347.457 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.632 local terms energy: -179.995019 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -45.186 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -478.872762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872762 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.942 local terms energy: -160.191630 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.430 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -479.149160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149160 (E_RNA) where: Base-Base interactions energy: -303.439 where: short stacking energy: -141.624 Base-Backbone interact. energy: 0.902 local terms energy: -176.612825 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -24.778 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -457.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.200723 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.590 local terms energy: -156.586037 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -301.543904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.543904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.543904 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -90.721 Base-Backbone interact. energy: 2.352 local terms energy: -138.020185 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -19.448 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -276.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.584982 (E_RNA) where: Base-Base interactions energy: -156.103 where: short stacking energy: -76.873 Base-Backbone interact. energy: 0.532 local terms energy: -121.013700 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -11.977 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: 217 Temperature: 1.300000 Total energy: -169.880542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.880542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.880542 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -40.489 Base-Backbone interact. energy: 1.457 local terms energy: -105.117539 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -1.506 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -157.740087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.740087 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -43.809 Base-Backbone interact. energy: 1.160 local terms energy: -115.090768 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -587.076029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076029 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -167.842 Base-Backbone interact. energy: 0.358 local terms energy: -195.968598 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -26.676 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -578.372981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372981 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.853 local terms energy: -188.294122 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -502.746023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.746023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746023 (E_RNA) where: Base-Base interactions energy: -330.631 where: short stacking energy: -123.752 Base-Backbone interact. energy: 0.619 local terms energy: -172.734771 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -519.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.844641 (E_RNA) where: Base-Base interactions energy: -354.113 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.855 local terms energy: -164.876676 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -456.977205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977205 (E_RNA) where: Base-Base interactions energy: -300.817 where: short stacking energy: -109.459 Base-Backbone interact. energy: 1.021 local terms energy: -157.180677 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -33.499 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -467.343173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.343173 (E_RNA) where: Base-Base interactions energy: -285.577 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.627 local terms energy: -181.138678 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.858 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -310.756305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756305 (E_RNA) where: Base-Base interactions energy: -175.711 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.655 local terms energy: -134.390750 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -12.162 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: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -283.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.741103 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.881 local terms energy: -127.731943 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -11.813 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -154.641028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.641028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.641028 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -40.995 Base-Backbone interact. energy: -0.304 local terms energy: -106.378498 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -158.895223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.895223 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.444 local terms energy: -92.137848 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -5.848 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130006 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.064 local terms energy: -198.055723 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -50.841 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -510.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268526 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -142.024 Base-Backbone interact. energy: -1.311 local terms energy: -183.200186 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -564.254810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254810 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -148.413 Base-Backbone interact. energy: 3.821 local terms energy: -188.508120 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -517.916158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.916158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.916158 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.258 local terms energy: -186.523743 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -480.618904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618904 (E_RNA) where: Base-Base interactions energy: -309.755 where: short stacking energy: -123.448 Base-Backbone interact. energy: -1.131 local terms energy: -169.732293 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -19.830 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -468.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883666 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.128 local terms energy: -171.788201 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -312.921986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.921986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.921986 (E_RNA) where: Base-Base interactions energy: -166.695 where: short stacking energy: -80.491 Base-Backbone interact. energy: -1.013 local terms energy: -145.213870 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -285.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.794406 (E_RNA) where: Base-Base interactions energy: -156.183 where: short stacking energy: -72.122 Base-Backbone interact. energy: 0.704 local terms energy: -130.315142 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -196.378446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.378446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378446 (E_RNA) where: Base-Base interactions energy: -93.853 where: short stacking energy: -61.601 Base-Backbone interact. energy: -1.081 local terms energy: -101.444437 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -178.932849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932849 (E_RNA) where: Base-Base interactions energy: -87.290 where: short stacking energy: -57.662 Base-Backbone interact. energy: 1.401 local terms energy: -93.044481 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: 8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -580.564077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564077 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.337 local terms energy: -199.244630 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -53.128 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -500.509725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.509725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509725 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.135 local terms energy: -166.913276 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -573.876182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876182 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.592 local terms energy: -182.472572 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.913 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -507.898958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898958 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -138.790 Base-Backbone interact. energy: -1.032 local terms energy: -167.050615 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -472.584896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.584896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584896 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -137.927 Base-Backbone interact. energy: 0.731 local terms energy: -169.078258 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -454.494430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.494430 (E_RNA) where: Base-Base interactions energy: -289.652 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.668 local terms energy: -164.174045 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -44.267 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -330.165864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.165864 (E_RNA) where: Base-Base interactions energy: -179.853 where: short stacking energy: -100.332 Base-Backbone interact. energy: 0.285 local terms energy: -150.598330 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.871 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: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -287.443871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.443871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.443871 (E_RNA) where: Base-Base interactions energy: -176.416 where: short stacking energy: -83.318 Base-Backbone interact. energy: -1.924 local terms energy: -109.103252 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -249.086301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086301 (E_RNA) where: Base-Base interactions energy: -122.160 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.055 local terms energy: -126.871202 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -9.650 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -208.879658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879658 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -50.708 Base-Backbone interact. energy: -1.135 local terms energy: -118.816804 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -581.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812646 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.202 local terms energy: -186.300877 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.175 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -580.754428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754428 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.434 local terms energy: -177.868590 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.179 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -499.969129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969129 (E_RNA) where: Base-Base interactions energy: -332.242 where: short stacking energy: -137.081 Base-Backbone interact. energy: 1.394 local terms energy: -169.120790 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.522 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -506.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561861 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -147.245 Base-Backbone interact. energy: 1.789 local terms energy: -167.214768 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -465.007563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.007563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007563 (E_RNA) where: Base-Base interactions energy: -300.704 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.486 local terms energy: -163.817343 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -451.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.982660 (E_RNA) where: Base-Base interactions energy: -284.148 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.124 local terms energy: -167.710735 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -34.033 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -303.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666530 (E_RNA) where: Base-Base interactions energy: -159.674 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.943 local terms energy: -143.049028 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.734 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -309.379010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.379010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.379010 (E_RNA) where: Base-Base interactions energy: -176.661 where: short stacking energy: -113.081 Base-Backbone interact. energy: -1.234 local terms energy: -131.483734 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -16.539 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -232.305043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.305043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.305043 (E_RNA) where: Base-Base interactions energy: -107.709 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.703 local terms energy: -123.893115 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -4.519 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -171.639815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.639815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.639815 (E_RNA) where: Base-Base interactions energy: -74.411 where: short stacking energy: -39.033 Base-Backbone interact. energy: -1.438 local terms energy: -95.790811 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.803424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803424 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.501 local terms energy: -191.822428 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -52.908 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -554.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210431 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -146.375 Base-Backbone interact. energy: -1.570 local terms energy: -186.653638 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -45.176 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -535.996611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996611 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.598 local terms energy: -165.295341 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -22.606 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -473.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804385 (E_RNA) where: Base-Base interactions energy: -313.146 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.453 local terms energy: -160.205224 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -459.660027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.660027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.660027 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.912 local terms energy: -157.765747 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -33.441 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -443.669252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.669252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669252 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.815 local terms energy: -162.948618 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -299.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.734368 (E_RNA) where: Base-Base interactions energy: -174.184 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.784 local terms energy: -124.765941 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -293.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.864777 (E_RNA) where: Base-Base interactions energy: -166.790 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.923 local terms energy: -126.152260 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -13.920 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -218.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664843 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -52.235 Base-Backbone interact. energy: -2.786 local terms energy: -122.327789 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: 1.751 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -158.285220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.285220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.285220 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -34.179 Base-Backbone interact. energy: 0.243 local terms energy: -113.280487 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -597.384305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.384305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384305 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.071 local terms energy: -176.138483 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -525.844828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.844828 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.260 local terms energy: -178.650885 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -22.301 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: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -526.252356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252356 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.407 local terms energy: -161.224418 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -40.283 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -492.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.455643 (E_RNA) where: Base-Base interactions energy: -319.312 where: short stacking energy: -121.488 Base-Backbone interact. energy: 0.555 local terms energy: -173.698632 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -467.232057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.232057 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -129.403 Base-Backbone interact. energy: 0.049 local terms energy: -175.111370 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -414.033056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033056 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.156 local terms energy: -157.311013 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -34.451 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: 223 Temperature: 1.200000 Total energy: -312.537388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537388 (E_RNA) where: Base-Base interactions energy: -177.936 where: short stacking energy: -78.367 Base-Backbone interact. energy: -1.800 local terms energy: -132.801066 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -283.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683274 (E_RNA) where: Base-Base interactions energy: -151.529 where: short stacking energy: -81.033 Base-Backbone interact. energy: -1.217 local terms energy: -130.937114 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -9.079 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -225.300580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300580 (E_RNA) where: Base-Base interactions energy: -106.478 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.034 local terms energy: -118.788561 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -171.515283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.515283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.515283 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.245 local terms energy: -104.612780 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.225764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.225764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225764 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.579 local terms energy: -200.961350 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -30.868 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -541.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782110 (E_RNA) where: Base-Base interactions energy: -361.486 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.196 local terms energy: -180.099859 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -526.997124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997124 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -144.914 Base-Backbone interact. energy: 0.506 local terms energy: -177.030118 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -40.726 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -513.015016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.015016 (E_RNA) where: Base-Base interactions energy: -334.243 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.977 local terms energy: -177.795276 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -427.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.319151 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -119.132 Base-Backbone interact. energy: 0.207 local terms energy: -165.385995 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -436.640243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.640243 (E_RNA) where: Base-Base interactions energy: -274.985 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.369 local terms energy: -161.286476 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -34.427 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -321.037927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.037927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.037927 (E_RNA) where: Base-Base interactions energy: -174.310 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.858 local terms energy: -145.869606 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -18.771 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -284.264047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.264047 (E_RNA) where: Base-Base interactions energy: -142.087 where: short stacking energy: -71.428 Base-Backbone interact. energy: 2.434 local terms energy: -144.611942 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -201.327154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327154 (E_RNA) where: Base-Base interactions energy: -94.618 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.652 local terms energy: -106.057666 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -151.770078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.770078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.770078 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.665 local terms energy: -106.570745 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -15.103 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -606.745901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.745901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745901 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -173.518 Base-Backbone interact. energy: 1.240 local terms energy: -193.431392 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -54.835 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -538.672036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.672036 (E_RNA) where: Base-Base interactions energy: -349.503 where: short stacking energy: -144.810 Base-Backbone interact. energy: -2.441 local terms energy: -186.728001 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -531.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480515 (E_RNA) where: Base-Base interactions energy: -338.980 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.374 local terms energy: -192.125813 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -44.737 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: 225 Temperature: 1.050000 Total energy: -510.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.200593 (E_RNA) where: Base-Base interactions energy: -324.893 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.353 local terms energy: -184.954789 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -412.545201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.545201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.545201 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.474 local terms energy: -157.331489 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -444.832843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.832843 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.749 local terms energy: -169.984168 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -303.901202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.901202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.901202 (E_RNA) where: Base-Base interactions energy: -174.487 where: short stacking energy: -82.836 Base-Backbone interact. energy: 0.440 local terms energy: -129.853832 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -13.226 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -286.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.115105 (E_RNA) where: Base-Base interactions energy: -157.544 where: short stacking energy: -74.271 Base-Backbone interact. energy: 0.886 local terms energy: -129.457405 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -13.485 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -231.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.265154 (E_RNA) where: Base-Base interactions energy: -112.036 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.320 local terms energy: -118.908829 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -148.944753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.944753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.944753 (E_RNA) where: Base-Base interactions energy: -50.988 where: short stacking energy: -31.994 Base-Backbone interact. energy: -1.088 local terms energy: -96.869031 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -8.449 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.420644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420644 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.312 local terms energy: -194.176510 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -541.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129467 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.352 local terms energy: -181.433014 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -531.985934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985934 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.531 local terms energy: -177.782617 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -42.750 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -514.048782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048782 (E_RNA) where: Base-Base interactions energy: -346.949 where: short stacking energy: -122.610 Base-Backbone interact. energy: 0.144 local terms energy: -167.244312 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -460.881722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.881722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.881722 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -127.970 Base-Backbone interact. energy: -0.585 local terms energy: -158.883438 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -389.819293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819293 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.589 local terms energy: -154.482344 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -25.085 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -298.765807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.765807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.765807 (E_RNA) where: Base-Base interactions energy: -158.676 where: short stacking energy: -85.253 Base-Backbone interact. energy: 0.458 local terms energy: -140.547445 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -289.155693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.155693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.155693 (E_RNA) where: Base-Base interactions energy: -154.180 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.331 local terms energy: -134.644737 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -11.895 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -271.144342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.144342 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -68.185 Base-Backbone interact. energy: -1.731 local terms energy: -120.403557 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -152.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.721150 (E_RNA) where: Base-Base interactions energy: -42.830 where: short stacking energy: -42.020 Base-Backbone interact. energy: 4.779 local terms energy: -114.669811 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -14.301 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.353095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353095 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -158.349 Base-Backbone interact. energy: -1.059 local terms energy: -188.006998 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -46.361 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -538.356714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356714 (E_RNA) where: Base-Base interactions energy: -353.948 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.398 local terms energy: -184.010385 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -537.859332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859332 (E_RNA) where: Base-Base interactions energy: -358.477 where: short stacking energy: -142.893 Base-Backbone interact. energy: 1.198 local terms energy: -180.580193 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.549 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -529.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.025346 (E_RNA) where: Base-Base interactions energy: -357.294 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.655 local terms energy: -171.076206 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -468.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.542384 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -133.089 Base-Backbone interact. energy: 5.315 local terms energy: -172.060128 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -38.629 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: 227 Temperature: 1.150000 Total energy: -387.688998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.688998 (E_RNA) where: Base-Base interactions energy: -241.093 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.329 local terms energy: -146.266405 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -297.818287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.818287 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -76.355 Base-Backbone interact. energy: -1.466 local terms energy: -137.565769 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -16.545 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -273.735961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.735961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735961 (E_RNA) where: Base-Base interactions energy: -144.417 where: short stacking energy: -59.345 Base-Backbone interact. energy: -2.284 local terms energy: -127.034678 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -271.177374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.177374 (E_RNA) where: Base-Base interactions energy: -163.237 where: short stacking energy: -80.046 Base-Backbone interact. energy: 1.123 local terms energy: -109.063788 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -183.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.020897 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -61.300 Base-Backbone interact. energy: -1.618 local terms energy: -115.425934 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -5.528 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -600.853355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853355 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.263 local terms energy: -208.412168 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -547.122618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122618 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.340 local terms energy: -181.050387 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -499.743149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743149 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.648 local terms energy: -154.940356 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -14.019 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -514.605165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.605165 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.851 local terms energy: -179.803875 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -490.388396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388396 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.595 local terms energy: -179.028738 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -397.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.116509 (E_RNA) where: Base-Base interactions energy: -239.845 where: short stacking energy: -108.822 Base-Backbone interact. energy: 5.098 local terms energy: -162.369865 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.508 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -285.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.653463 (E_RNA) where: Base-Base interactions energy: -161.906 where: short stacking energy: -80.074 Base-Backbone interact. energy: -1.157 local terms energy: -122.590347 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -7.060 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -276.304966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304966 (E_RNA) where: Base-Base interactions energy: -138.619 where: short stacking energy: -65.860 Base-Backbone interact. energy: 0.125 local terms energy: -137.810177 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -279.343543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.343543 (E_RNA) where: Base-Base interactions energy: -143.915 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.012 local terms energy: -135.417056 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -172.560251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.560251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.560251 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -30.628 Base-Backbone interact. energy: 4.022 local terms energy: -108.918372 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -10.743 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: 229 Temperature: 0.900000 Total energy: -589.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443833 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.342 local terms energy: -198.989404 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -50.679 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -542.702413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702413 (E_RNA) where: Base-Base interactions energy: -346.851 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.726 local terms energy: -195.125049 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -529.659817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659817 (E_RNA) where: Base-Base interactions energy: -357.542 where: short stacking energy: -141.545 Base-Backbone interact. energy: -1.596 local terms energy: -170.521676 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -476.745211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.745211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745211 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -132.940 Base-Backbone interact. energy: 1.985 local terms energy: -167.431751 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.400 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: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -549.672283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672283 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.695 local terms energy: -185.741968 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -381.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859292 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.099 local terms energy: -155.611199 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -317.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.504556 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -81.392 Base-Backbone interact. energy: -0.284 local terms energy: -143.159837 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -17.684 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: 229 Temperature: 1.250000 Total energy: -280.084272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.084272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.084272 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -69.520 Base-Backbone interact. energy: 0.334 local terms energy: -127.208278 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -12.975 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -258.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.826313 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.630 local terms energy: -125.342559 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -11.030 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -176.730809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.730809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.730809 (E_RNA) where: Base-Base interactions energy: -72.298 where: short stacking energy: -39.680 Base-Backbone interact. energy: -0.261 local terms energy: -104.171571 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 10.438 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -598.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708323 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.749 local terms energy: -182.751093 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -561.365842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.365842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365842 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -149.391 Base-Backbone interact. energy: 0.120 local terms energy: -183.585690 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -534.098752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.098752 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.604 local terms energy: -166.132370 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -34.788 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -456.891863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.891863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.891863 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -117.883 Base-Backbone interact. energy: -0.260 local terms energy: -157.292714 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -37.458 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: 230 Temperature: 1.100000 Total energy: -532.962541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962541 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.156 local terms energy: -173.525768 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -361.345977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.345977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345977 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.352 local terms energy: -142.308025 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -309.177818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.177818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.177818 (E_RNA) where: Base-Base interactions energy: -168.691 where: short stacking energy: -86.430 Base-Backbone interact. energy: 2.116 local terms energy: -142.603480 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -279.011202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.011202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.011202 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.411 local terms energy: -122.862157 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -13.304 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -231.523059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.523059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.523059 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.579 local terms energy: -110.155575 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -147.268769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.268769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268769 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -28.265 Base-Backbone interact. energy: -1.068 local terms energy: -114.899392 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393095 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.962 local terms energy: -188.532466 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -32.947 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -556.855769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855769 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.911 local terms energy: -191.146334 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -32.134 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -538.602540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602540 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.071 local terms energy: -175.332323 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -43.422 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: 231 Temperature: 1.050000 Total energy: -521.248534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248534 (E_RNA) where: Base-Base interactions energy: -337.050 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.387 local terms energy: -183.811330 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -451.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.342827 (E_RNA) where: Base-Base interactions energy: -287.622 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.763 local terms energy: -162.957998 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.683 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -389.913698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.913698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.913698 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.928 local terms energy: -149.675318 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -316.322882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.322882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.322882 (E_RNA) where: Base-Base interactions energy: -184.607 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.761 local terms energy: -130.954360 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -230.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.089034 (E_RNA) where: Base-Base interactions energy: -108.006 where: short stacking energy: -56.762 Base-Backbone interact. energy: -2.360 local terms energy: -119.723151 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -300.071888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.071888 (E_RNA) where: Base-Base interactions energy: -164.040 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.490 local terms energy: -135.542245 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -154.039776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.039776 (E_RNA) where: Base-Base interactions energy: -51.389 where: short stacking energy: -41.144 Base-Backbone interact. energy: -1.053 local terms energy: -101.597395 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: 6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -603.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.810529 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -165.341 Base-Backbone interact. energy: -1.709 local terms energy: -182.355004 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -50.078 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -563.065198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065198 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.248 local terms energy: -194.739492 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -536.237221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237221 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.684 local terms energy: -187.844589 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -42.143 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -528.832336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832336 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.587 local terms energy: -165.236477 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -37.491 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -471.156605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.156605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156605 (E_RNA) where: Base-Base interactions energy: -294.642 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.043 local terms energy: -176.471311 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -38.935 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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -384.088808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.088808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.088808 (E_RNA) where: Base-Base interactions energy: -237.742 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.639 local terms energy: -145.707470 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -310.382328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.382328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.382328 (E_RNA) where: Base-Base interactions energy: -177.236 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.115 local terms energy: -133.031014 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -235.091399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.091399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.091399 (E_RNA) where: Base-Base interactions energy: -122.469 where: short stacking energy: -55.287 Base-Backbone interact. energy: -1.276 local terms energy: -111.346295 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -5.002 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -276.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.968238 (E_RNA) where: Base-Base interactions energy: -145.540 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.629 local terms energy: -130.798903 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -13.989 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -165.760107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.760107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.760107 (E_RNA) where: Base-Base interactions energy: -59.286 where: short stacking energy: -43.212 Base-Backbone interact. energy: 0.323 local terms energy: -106.797310 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: 3.745 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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -617.121982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.121982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.121982 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.988 local terms energy: -190.833904 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -52.904 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: 233 Temperature: 0.950000 Total energy: -563.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282993 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.816 local terms energy: -183.348604 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -551.728415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.728415 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.255 local terms energy: -174.011666 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -536.896166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.896166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896166 (E_RNA) where: Base-Base interactions energy: -353.153 where: short stacking energy: -133.859 Base-Backbone interact. energy: -1.646 local terms energy: -182.097551 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -44.747 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -466.173080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173080 (E_RNA) where: Base-Base interactions energy: -307.943 where: short stacking energy: -124.774 Base-Backbone interact. energy: 0.438 local terms energy: -158.668482 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -443.461832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.461832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.461832 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.341 local terms energy: -162.053382 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -33.168 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -355.705727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.705727 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -78.069 Base-Backbone interact. energy: -1.111 local terms energy: -152.735520 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -15.713 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -282.975430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.975430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.975430 (E_RNA) where: Base-Base interactions energy: -152.677 where: short stacking energy: -74.663 Base-Backbone interact. energy: 1.345 local terms energy: -131.643385 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -13.382 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -197.742560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.742560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.742560 (E_RNA) where: Base-Base interactions energy: -88.597 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.150 local terms energy: -108.996136 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -0.549 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -152.465536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.465536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.465536 (E_RNA) where: Base-Base interactions energy: -50.537 where: short stacking energy: -39.669 Base-Backbone interact. energy: -1.470 local terms energy: -100.458054 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: 5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -629.456714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.456714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.456714 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.895 local terms energy: -200.416753 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -55.828 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -552.386327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386327 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -153.452 Base-Backbone interact. energy: -1.568 local terms energy: -168.366306 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.397 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -544.868062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868062 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.574 local terms energy: -178.721866 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -542.475017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475017 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.334 local terms energy: -178.256525 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -452.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.086061 (E_RNA) where: Base-Base interactions energy: -284.476 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.225 local terms energy: -167.385647 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -40.588 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -422.893417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.893417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.893417 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -119.661 Base-Backbone interact. energy: 1.708 local terms energy: -158.922594 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -345.546657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.546657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.546657 (E_RNA) where: Base-Base interactions energy: -205.492 where: short stacking energy: -78.850 Base-Backbone interact. energy: 1.226 local terms energy: -141.281300 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -13.429 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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -364.319286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319286 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -94.657 Base-Backbone interact. energy: -1.387 local terms energy: -139.484508 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -28.062 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -161.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.546954 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -32.290 Base-Backbone interact. energy: -1.089 local terms energy: -117.484853 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: 1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -167.651721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.651721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.651721 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.075 local terms energy: -107.051152 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: 6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -602.003462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003462 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -168.238 Base-Backbone interact. energy: 0.471 local terms energy: -201.937107 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -49.596 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -542.143606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143606 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.343 local terms energy: -187.764606 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -22.696 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -551.086818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086818 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.471 local terms energy: -168.931417 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -45.125 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: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -541.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720147 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -148.674 Base-Backbone interact. energy: 0.280 local terms energy: -183.761682 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -464.303629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303629 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -118.223 Base-Backbone interact. energy: 1.823 local terms energy: -165.163036 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -432.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.469417 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -119.071 Base-Backbone interact. energy: 0.164 local terms energy: -168.031612 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -36.571 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -370.711541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.711541 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -94.748 Base-Backbone interact. energy: 0.926 local terms energy: -138.140718 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -340.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545697 (E_RNA) where: Base-Base interactions energy: -200.640 where: short stacking energy: -90.944 Base-Backbone interact. energy: -1.919 local terms energy: -137.986591 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -21.307 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -173.127572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.127572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.127572 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.312 local terms energy: -116.588716 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -166.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.198905 (E_RNA) where: Base-Base interactions energy: -59.006 where: short stacking energy: -47.271 Base-Backbone interact. energy: -1.166 local terms energy: -106.026307 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -620.142419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.142419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.142419 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -152.326 Base-Backbone interact. energy: -2.399 local terms energy: -196.274388 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -47.667 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: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -548.634109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634109 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.526 local terms energy: -177.444904 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -534.470355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.470355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.470355 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -161.974 Base-Backbone interact. energy: 1.786 local terms energy: -169.847162 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -45.896 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -525.807247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807247 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.294 local terms energy: -172.798003 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.088 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -422.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.450833 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.045 local terms energy: -163.089494 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -438.697688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697688 (E_RNA) where: Base-Base interactions energy: -276.703 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.456 local terms energy: -161.539187 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -399.331064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.331064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331064 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.178 local terms energy: -138.427741 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -28.826 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -279.203062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.203062 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -72.704 Base-Backbone interact. energy: -0.381 local terms energy: -133.544140 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -170.592981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.592981 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.512 local terms energy: -119.116617 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: 7.349 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -151.141243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.141243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.141243 (E_RNA) where: Base-Base interactions energy: -48.406 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.489 local terms energy: -102.246464 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -23.818 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -625.439799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.439799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.439799 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.644 local terms energy: -202.857497 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.442 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -560.842115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842115 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -150.967 Base-Backbone interact. energy: -1.115 local terms energy: -190.555248 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -46.545 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -536.544949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544949 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.092 local terms energy: -180.143105 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -528.847155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.847155 (E_RNA) where: Base-Base interactions energy: -347.363 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.533 local terms energy: -180.950911 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -36.315 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -450.266201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.266201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.266201 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -122.705 Base-Backbone interact. energy: -0.131 local terms energy: -169.645172 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -417.346685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.346685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.346685 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.071 local terms energy: -140.621073 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -435.774559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.774559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.774559 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -127.147 Base-Backbone interact. energy: -1.187 local terms energy: -144.071011 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.271 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -289.098612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.098612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.098612 (E_RNA) where: Base-Base interactions energy: -152.797 where: short stacking energy: -78.057 Base-Backbone interact. energy: 0.494 local terms energy: -136.795560 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -188.284874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.284874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.284874 (E_RNA) where: Base-Base interactions energy: -74.654 where: short stacking energy: -56.127 Base-Backbone interact. energy: -0.464 local terms energy: -113.166483 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -4.366 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -165.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.158215 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -36.490 Base-Backbone interact. energy: 0.726 local terms energy: -118.364441 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: 4.992 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -616.507771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507771 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -158.830 Base-Backbone interact. energy: -1.873 local terms energy: -193.251916 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -46.663 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -551.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664776 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -141.340 Base-Backbone interact. energy: -1.083 local terms energy: -180.088617 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -539.681571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.681571 (E_RNA) where: Base-Base interactions energy: -367.773 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.432 local terms energy: -171.476755 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.479 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: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -526.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326798 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -142.759 Base-Backbone interact. energy: -1.469 local terms energy: -177.600262 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -474.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.051921 (E_RNA) where: Base-Base interactions energy: -291.372 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.136 local terms energy: -181.544378 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.494 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -421.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.814727 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.448 local terms energy: -153.432529 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -444.425534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.425534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425534 (E_RNA) where: Base-Base interactions energy: -291.057 where: short stacking energy: -113.209 Base-Backbone interact. energy: -0.435 local terms energy: -152.933671 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -284.506792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.506792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.506792 (E_RNA) where: Base-Base interactions energy: -168.844 where: short stacking energy: -84.621 Base-Backbone interact. energy: -1.645 local terms energy: -114.017713 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -158.246050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.246050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.246050 (E_RNA) where: Base-Base interactions energy: -53.636 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.031 local terms energy: -104.579081 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: 9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -166.853794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.853794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.853794 (E_RNA) where: Base-Base interactions energy: -61.686 where: short stacking energy: -59.317 Base-Backbone interact. energy: 2.233 local terms energy: -107.401224 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 1.003 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -615.546971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.546971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.546971 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.308 local terms energy: -193.167771 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -45.544 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -543.832398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832398 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.286 local terms energy: -184.641617 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -547.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572760 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.529 local terms energy: -177.492852 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.175 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -469.941364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.941364 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.211 local terms energy: -168.585444 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.037 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: 239 Temperature: 1.100000 Total energy: -521.691204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691204 (E_RNA) where: Base-Base interactions energy: -356.375 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.789 local terms energy: -164.527403 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -41.833 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -424.985771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.985771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.985771 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.216 local terms energy: -175.219769 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -37.546 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -429.781429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.781429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781429 (E_RNA) where: Base-Base interactions energy: -294.989 where: short stacking energy: -130.017 Base-Backbone interact. energy: -3.015 local terms energy: -131.777197 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -35.802 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -310.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632586 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.531 local terms energy: -130.034343 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -161.825213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.825213 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -41.140 Base-Backbone interact. energy: -1.340 local terms energy: -107.021038 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -12.669 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -145.436075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.436075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.436075 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.371 local terms energy: -102.629708 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -625.175849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.175849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.175849 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -164.272 Base-Backbone interact. energy: -1.527 local terms energy: -191.878672 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -50.908 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -569.270104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270104 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.510 local terms energy: -189.731157 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -546.277699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277699 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -142.584 Base-Backbone interact. energy: 0.265 local terms energy: -171.952878 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -471.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.554745 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.696 local terms energy: -152.257171 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -9.816 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -507.002826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.002826 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.300 local terms energy: -165.418803 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -413.137506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.137506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.137506 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.853 local terms energy: -157.349793 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -27.527 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -435.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.788079 (E_RNA) where: Base-Base interactions energy: -279.161 where: short stacking energy: -124.456 Base-Backbone interact. energy: 0.045 local terms energy: -156.671793 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -33.689 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -294.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129824 (E_RNA) where: Base-Base interactions energy: -158.052 where: short stacking energy: -77.515 Base-Backbone interact. energy: 0.688 local terms energy: -136.765435 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -21.983 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -191.621851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.621851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.621851 (E_RNA) where: Base-Base interactions energy: -73.292 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.374 local terms energy: -117.956057 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -17.701 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -171.688012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.688012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.688012 (E_RNA) where: Base-Base interactions energy: -54.988 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.567 local terms energy: -116.133133 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -638.010089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.010089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.010089 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.240 local terms energy: -192.663379 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -545.769149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769149 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -136.091 Base-Backbone interact. energy: 0.065 local terms energy: -183.131936 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.046 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -550.894807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894807 (E_RNA) where: Base-Base interactions energy: -363.377 where: short stacking energy: -149.346 Base-Backbone interact. energy: 0.292 local terms energy: -187.810309 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -52.188 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -509.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019407 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.738 local terms energy: -172.821738 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -471.722579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722579 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.314 local terms energy: -171.153674 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -442.903054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.903054 (E_RNA) where: Base-Base interactions energy: -280.034 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.171 local terms energy: -162.698088 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -31.065 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -407.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.916862 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.450 local terms energy: -156.054716 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -31.641 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -295.146796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.146796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.146796 (E_RNA) where: Base-Base interactions energy: -164.743 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.674 local terms energy: -129.729909 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -163.116728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.116728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.116728 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.224 local terms energy: -98.346757 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -155.054184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.054184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.054184 (E_RNA) where: Base-Base interactions energy: -55.655 where: short stacking energy: -51.208 Base-Backbone interact. energy: -0.895 local terms energy: -98.503864 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: 1.339 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -620.472279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.472279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472279 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -162.449 Base-Backbone interact. energy: 0.961 local terms energy: -193.010334 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -563.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977470 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.680 local terms energy: -179.282012 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.751 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: 242 Temperature: 1.000000 Total energy: -538.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278638 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -150.909 Base-Backbone interact. energy: 1.088 local terms energy: -182.863447 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -33.166 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -537.583562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583562 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.040 local terms energy: -182.274817 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -432.173969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.173969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.173969 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.372 local terms energy: -146.238805 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -34.541 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -442.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.754737 (E_RNA) where: Base-Base interactions energy: -279.796 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.081 local terms energy: -162.877094 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -35.611 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -394.523523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523523 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -105.714 Base-Backbone interact. energy: -2.978 local terms energy: -155.205981 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -38.022 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -280.224046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.224046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.224046 (E_RNA) where: Base-Base interactions energy: -157.845 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.833 local terms energy: -121.545822 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -170.154013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.154013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.154013 (E_RNA) where: Base-Base interactions energy: -61.662 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.155 local terms energy: -108.337128 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -149.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.995418 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.534 local terms energy: -105.167571 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -615.269045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.269045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.269045 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -169.288 Base-Backbone interact. energy: -1.632 local terms energy: -183.254028 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.179 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -551.619154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619154 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -154.325 Base-Backbone interact. energy: 0.081 local terms energy: -188.887086 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -547.945731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945731 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -142.912 Base-Backbone interact. energy: 0.123 local terms energy: -188.624404 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -505.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645000 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -139.092 Base-Backbone interact. energy: 0.717 local terms energy: -167.929331 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -45.122 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -427.842118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.842118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.842118 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.295 local terms energy: -159.982823 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -416.352402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.352402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.352402 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.759 local terms energy: -150.942978 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -27.501 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -431.379852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.379852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.379852 (E_RNA) where: Base-Base interactions energy: -286.803 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.204 local terms energy: -144.372706 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -290.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.325416 (E_RNA) where: Base-Base interactions energy: -143.010 where: short stacking energy: -73.373 Base-Backbone interact. energy: 2.251 local terms energy: -149.566610 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -157.404805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.404805 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -40.909 Base-Backbone interact. energy: 0.324 local terms energy: -117.220412 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -154.216500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.216500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.216500 (E_RNA) where: Base-Base interactions energy: -53.008 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.250 local terms energy: -100.958497 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -0.136 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -624.259090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.259090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.259090 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -170.854 Base-Backbone interact. energy: 1.432 local terms energy: -188.836173 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -567.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031985 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.180 local terms energy: -194.777884 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -523.267817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.267817 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.403 local terms energy: -178.007224 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -527.108059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108059 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -130.415 Base-Backbone interact. energy: 0.333 local terms energy: -168.150003 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -41.942 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -462.176865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.176865 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.414 local terms energy: -169.869929 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -402.394925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.394925 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.444 local terms energy: -153.754445 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -33.711 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -442.810846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.810846 (E_RNA) where: Base-Base interactions energy: -277.189 where: short stacking energy: -116.754 Base-Backbone interact. energy: -1.051 local terms energy: -164.570906 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -27.222 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -279.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.820000 (E_RNA) where: Base-Base interactions energy: -157.540 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.405 local terms energy: -121.875480 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -10.613 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -174.769650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.769650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.769650 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -48.315 Base-Backbone interact. energy: -0.632 local terms energy: -120.927997 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -168.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.246434 (E_RNA) where: Base-Base interactions energy: -62.881 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.885 local terms energy: -104.480047 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -1.573 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -623.861211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.861211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.861211 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -161.861 Base-Backbone interact. energy: 1.580 local terms energy: -190.615404 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -552.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944240 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -148.595 Base-Backbone interact. energy: -3.466 local terms energy: -187.506529 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.151 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -526.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930131 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -138.918 Base-Backbone interact. energy: -1.805 local terms energy: -174.230490 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -522.221028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.221028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.221028 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.148 local terms energy: -162.479882 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.458 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -419.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.163100 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -118.382 Base-Backbone interact. energy: 0.755 local terms energy: -155.614011 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -445.659193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659193 (E_RNA) where: Base-Base interactions energy: -293.132 where: short stacking energy: -125.731 Base-Backbone interact. energy: 1.605 local terms energy: -154.131571 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.156 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -370.168569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168569 (E_RNA) where: Base-Base interactions energy: -240.034 where: short stacking energy: -99.886 Base-Backbone interact. energy: 0.947 local terms energy: -131.081484 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -274.030700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.030700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.030700 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.573 local terms energy: -118.367139 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -187.319771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.319771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.319771 (E_RNA) where: Base-Base interactions energy: -59.162 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.690 local terms energy: -127.468391 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -11.875 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -176.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.496285 (E_RNA) where: Base-Base interactions energy: -76.781 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.542 local terms energy: -99.173560 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -9.758 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -634.288597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.288597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.288597 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -169.568 Base-Backbone interact. energy: -1.204 local terms energy: -188.860136 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -539.694473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694473 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.103 local terms energy: -193.846949 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -539.440684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.440684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440684 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -142.815 Base-Backbone interact. energy: -1.532 local terms energy: -187.380231 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -43.074 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -513.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771811 (E_RNA) where: Base-Base interactions energy: -344.766 where: short stacking energy: -122.065 Base-Backbone interact. energy: 0.452 local terms energy: -169.457891 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -40.838 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -482.023350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023350 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.197 local terms energy: -170.832732 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -407.436874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.436874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.436874 (E_RNA) where: Base-Base interactions energy: -251.002 where: short stacking energy: -109.561 Base-Backbone interact. energy: -2.839 local terms energy: -153.595799 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -305.509337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.509337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.509337 (E_RNA) where: Base-Base interactions energy: -179.367 where: short stacking energy: -85.706 Base-Backbone interact. energy: -1.655 local terms energy: -124.488167 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -14.756 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -353.061759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.061759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.061759 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.300 local terms energy: -135.162409 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -156.188755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.188755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.188755 (E_RNA) where: Base-Base interactions energy: -51.446 where: short stacking energy: -42.096 Base-Backbone interact. energy: -0.530 local terms energy: -104.212294 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: 6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -155.477812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.477812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.477812 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -49.781 Base-Backbone interact. energy: 4.873 local terms energy: -103.554058 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -631.333665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.333665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.333665 (E_RNA) where: Base-Base interactions energy: -432.803 where: short stacking energy: -166.974 Base-Backbone interact. energy: -2.178 local terms energy: -196.352933 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -547.347900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347900 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.289 local terms energy: -169.012259 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -551.357385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357385 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -155.805 Base-Backbone interact. energy: -1.177 local terms energy: -176.517735 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -496.111327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.111327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111327 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.611 local terms energy: -175.352641 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -492.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.888224 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.852 local terms energy: -164.880944 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -37.576 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -391.368719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.368719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.368719 (E_RNA) where: Base-Base interactions energy: -234.622 where: short stacking energy: -106.286 Base-Backbone interact. energy: -1.267 local terms energy: -155.480016 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -291.843062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843062 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -79.729 Base-Backbone interact. energy: -2.467 local terms energy: -124.767343 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -356.182676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.182676 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -88.042 Base-Backbone interact. energy: -1.124 local terms energy: -154.453790 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -159.749663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749663 (E_RNA) where: Base-Base interactions energy: -48.049 where: short stacking energy: -42.113 Base-Backbone interact. energy: 2.914 local terms energy: -114.614298 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -155.131854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.131854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.131854 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -34.990 Base-Backbone interact. energy: 0.625 local terms energy: -117.308687 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -643.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.092313 (E_RNA) where: Base-Base interactions energy: -443.788 where: short stacking energy: -163.235 Base-Backbone interact. energy: -1.631 local terms energy: -197.674097 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -545.867770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867770 (E_RNA) where: Base-Base interactions energy: -357.622 where: short stacking energy: -152.859 Base-Backbone interact. energy: 0.475 local terms energy: -188.720533 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -564.879847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879847 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.399 local terms energy: -198.869047 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -497.299380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299380 (E_RNA) where: Base-Base interactions energy: -320.326 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.060 local terms energy: -176.912618 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -514.339232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339232 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -133.023 Base-Backbone interact. energy: 0.946 local terms energy: -158.127241 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.184 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -373.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548313 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.748 local terms energy: -150.090057 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -339.171885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.171885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171885 (E_RNA) where: Base-Base interactions energy: -197.654 where: short stacking energy: -84.911 Base-Backbone interact. energy: 0.372 local terms energy: -141.889604 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -282.292540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292540 (E_RNA) where: Base-Base interactions energy: -155.438 where: short stacking energy: -71.365 Base-Backbone interact. energy: -0.701 local terms energy: -126.153418 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -155.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.693547 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -31.012 Base-Backbone interact. energy: 1.081 local terms energy: -112.236924 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: 9.613 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -148.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.282789 (E_RNA) where: Base-Base interactions energy: -52.134 where: short stacking energy: -35.389 Base-Backbone interact. energy: -1.053 local terms energy: -95.095990 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: 7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -623.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.002483 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -156.555 Base-Backbone interact. energy: 1.354 local terms energy: -198.794054 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -575.183188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183188 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -164.445 Base-Backbone interact. energy: 0.082 local terms energy: -185.931666 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.329 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -529.671199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.671199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.671199 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -140.192 Base-Backbone interact. energy: 0.348 local terms energy: -180.218453 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -514.347725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.347725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.347725 (E_RNA) where: Base-Base interactions energy: -343.548 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.593 local terms energy: -170.206869 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -478.796559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.796559 (E_RNA) where: Base-Base interactions energy: -322.927 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.070 local terms energy: -155.800332 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -421.182328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.182328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.182328 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.690 local terms energy: -155.239339 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -27.765 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: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -345.157524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157524 (E_RNA) where: Base-Base interactions energy: -219.160 where: short stacking energy: -98.573 Base-Backbone interact. energy: 3.698 local terms energy: -129.695625 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -12.069 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -295.587361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.587361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.587361 (E_RNA) where: Base-Base interactions energy: -164.231 where: short stacking energy: -75.376 Base-Backbone interact. energy: 0.887 local terms energy: -132.243414 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -11.940 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -161.700169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.700169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.700169 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -49.276 Base-Backbone interact. energy: -1.399 local terms energy: -106.616935 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -4.457 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -148.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.024556 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -36.602 Base-Backbone interact. energy: -1.084 local terms energy: -96.567508 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -22.869 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -632.906450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.906450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.906450 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -163.496 Base-Backbone interact. energy: -1.548 local terms energy: -185.882942 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -575.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563058 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.423 local terms energy: -198.424375 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -543.565800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565800 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.317 local terms energy: -182.942159 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -529.643449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643449 (E_RNA) where: Base-Base interactions energy: -351.932 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.420 local terms energy: -177.291226 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.999 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -471.966779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.966779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966779 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -140.999 Base-Backbone interact. energy: 0.345 local terms energy: -162.921761 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -457.892629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.892629 (E_RNA) where: Base-Base interactions energy: -290.372 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.386 local terms energy: -167.134238 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -287.541778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.541778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.541778 (E_RNA) where: Base-Base interactions energy: -154.811 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.402 local terms energy: -132.328656 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -9.056 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: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -289.372313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.372313 (E_RNA) where: Base-Base interactions energy: -150.153 where: short stacking energy: -72.366 Base-Backbone interact. energy: 0.001 local terms energy: -139.219780 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -9.608 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -163.805127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.805127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.805127 (E_RNA) where: Base-Base interactions energy: -59.737 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.815 local terms energy: -103.253188 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -173.414862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.414862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.414862 (E_RNA) where: Base-Base interactions energy: -58.597 where: short stacking energy: -53.022 Base-Backbone interact. energy: -1.684 local terms energy: -113.133760 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -620.697170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.697170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697170 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -153.891 Base-Backbone interact. energy: -1.355 local terms energy: -186.688425 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.212 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -562.732617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.732617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732617 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -146.715 Base-Backbone interact. energy: -1.153 local terms energy: -196.676607 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -578.789681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789681 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -154.318 Base-Backbone interact. energy: 0.186 local terms energy: -191.137735 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -53.650 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -534.750615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750615 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.186 local terms energy: -170.543670 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -479.994854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994854 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.445 local terms energy: -175.695758 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -442.757386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.757386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.757386 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.128 local terms energy: -162.114191 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -303.642293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.642293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.642293 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -76.036 Base-Backbone interact. energy: 0.230 local terms energy: -123.949452 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -288.034321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.034321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.034321 (E_RNA) where: Base-Base interactions energy: -151.862 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.288 local terms energy: -135.884150 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -181.140635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.140635 (E_RNA) where: Base-Base interactions energy: -74.195 where: short stacking energy: -51.871 Base-Backbone interact. energy: -0.765 local terms energy: -106.180035 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.831980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.831980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.831980 (E_RNA) where: Base-Base interactions energy: -59.286 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.675 local terms energy: -90.870990 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -8.183 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -634.209579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.209579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.209579 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -162.457 Base-Backbone interact. energy: 0.812 local terms energy: -193.520189 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -18.012 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -563.858401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858401 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.713 local terms energy: -187.404456 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -554.627238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627238 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -147.934 Base-Backbone interact. energy: 1.282 local terms energy: -183.967327 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -51.336 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -510.297826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297826 (E_RNA) where: Base-Base interactions energy: -341.469 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.548 local terms energy: -168.281597 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -471.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.348267 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -127.100 Base-Backbone interact. energy: 0.730 local terms energy: -170.929890 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -456.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373029 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.481 local terms energy: -148.072463 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -40.368 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -323.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.039433 (E_RNA) where: Base-Base interactions energy: -182.401 where: short stacking energy: -89.079 Base-Backbone interact. energy: -1.749 local terms energy: -138.889541 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -276.573901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.573901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.573901 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -64.627 Base-Backbone interact. energy: -1.321 local terms energy: -127.279366 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -3.800 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -155.308200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.308200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.308200 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -28.624 Base-Backbone interact. energy: 0.966 local terms energy: -112.083547 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -147.664658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.664658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.664658 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -23.435 Base-Backbone interact. energy: 2.471 local terms energy: -107.250486 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: 7.928 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -622.296817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.296817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.296817 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -167.075 Base-Backbone interact. energy: -1.275 local terms energy: -192.137586 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.559 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -577.431188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431188 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -159.942 Base-Backbone interact. energy: 0.402 local terms energy: -178.981407 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -544.979327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.979327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979327 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -147.906 Base-Backbone interact. energy: -1.420 local terms energy: -181.133393 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -522.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.231610 (E_RNA) where: Base-Base interactions energy: -344.940 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.824 local terms energy: -176.467530 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -457.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344176 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.450 local terms energy: -157.213905 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.039 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -450.180477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.180477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.180477 (E_RNA) where: Base-Base interactions energy: -289.421 where: short stacking energy: -124.898 Base-Backbone interact. energy: -1.179 local terms energy: -159.580557 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -329.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.011984 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.791 local terms energy: -139.797448 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -15.085 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -316.515035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.515035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.515035 (E_RNA) where: Base-Base interactions energy: -171.334 where: short stacking energy: -78.749 Base-Backbone interact. energy: -1.219 local terms energy: -143.962093 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -13.980 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -170.303931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.303931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.303931 (E_RNA) where: Base-Base interactions energy: -50.684 where: short stacking energy: -48.612 Base-Backbone interact. energy: 2.169 local terms energy: -121.788078 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -4.364 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -149.864972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.864972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.864972 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -35.959 Base-Backbone interact. energy: 0.852 local terms energy: -107.185273 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -594.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553524 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.881 local terms energy: -199.695508 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642756 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -165.681 Base-Backbone interact. energy: -1.980 local terms energy: -194.353940 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -536.035846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035846 (E_RNA) where: Base-Base interactions energy: -365.882 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.422 local terms energy: -169.732455 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -525.722156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.722156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.722156 (E_RNA) where: Base-Base interactions energy: -358.234 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.292 local terms energy: -167.196242 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -455.545025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.545025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545025 (E_RNA) where: Base-Base interactions energy: -279.280 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.665 local terms energy: -175.599873 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -459.446631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.446631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.446631 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.950 local terms energy: -160.192258 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -36.158 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -300.578954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.578954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.578954 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -76.411 Base-Backbone interact. energy: -1.281 local terms energy: -147.770879 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -11.951 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: 254 Temperature: 1.250000 Total energy: -335.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.600541 (E_RNA) where: Base-Base interactions energy: -209.546 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.607 local terms energy: -125.448331 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -20.015 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -165.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.499204 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.487 local terms energy: -113.810441 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -158.897202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.897202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.897202 (E_RNA) where: Base-Base interactions energy: -49.439 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.023 local terms energy: -109.435409 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 6.929 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -584.974201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974201 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.079 local terms energy: -200.256869 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.634 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -613.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.497946 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -152.955 Base-Backbone interact. energy: -1.455 local terms energy: -190.026741 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -542.345822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.345822 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.345 local terms energy: -177.274407 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -475.416082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416082 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.320 local terms energy: -161.726005 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.112 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -524.471222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.471222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471222 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -131.927 Base-Backbone interact. energy: 2.613 local terms energy: -170.970101 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -467.623734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623734 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.504 local terms energy: -157.912438 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -301.429877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.429877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.429877 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -93.489 Base-Backbone interact. energy: -2.007 local terms energy: -121.088381 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -334.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.786943 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.305 local terms energy: -135.022727 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -198.661757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.661757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.661757 (E_RNA) where: Base-Base interactions energy: -61.035 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.205 local terms energy: -137.421714 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -158.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.199832 (E_RNA) where: Base-Base interactions energy: -54.800 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.908 local terms energy: -102.492475 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -626.621649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.621649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.621649 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -163.593 Base-Backbone interact. energy: -1.036 local terms energy: -198.474448 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.446 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -571.549439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549439 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -157.919 Base-Backbone interact. energy: 0.054 local terms energy: -193.542078 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -50.792 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -550.564662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564662 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.740 local terms energy: -182.212250 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -487.752348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752348 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -142.128 Base-Backbone interact. energy: -0.304 local terms energy: -170.480011 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -36.057 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -520.903053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.903053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.903053 (E_RNA) where: Base-Base interactions energy: -339.246 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.461 local terms energy: -181.196433 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -35.864 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -442.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.171780 (E_RNA) where: Base-Base interactions energy: -282.113 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.472 local terms energy: -159.587359 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -31.903 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -291.223657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.223657 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -81.870 Base-Backbone interact. energy: 2.185 local terms energy: -128.480963 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -286.649638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649638 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.226 local terms energy: -135.696024 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -174.568531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.568531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.568531 (E_RNA) where: Base-Base interactions energy: -63.157 where: short stacking energy: -43.129 Base-Backbone interact. energy: -1.498 local terms energy: -109.912987 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: 1.511 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -169.208644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.208644 (E_RNA) where: Base-Base interactions energy: -56.441 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.561 local terms energy: -112.206026 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: 0.676 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -624.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.051743 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -155.514 Base-Backbone interact. energy: 0.542 local terms energy: -202.437389 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -554.057838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057838 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.940 local terms energy: -175.244335 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -18.717 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: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -561.762270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762270 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -153.796 Base-Backbone interact. energy: 0.199 local terms energy: -193.409697 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -29.144 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -512.046663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046663 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.048 local terms energy: -177.672139 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -46.659 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -474.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.711281 (E_RNA) where: Base-Base interactions energy: -306.722 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.334 local terms energy: -167.655514 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -432.580134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.580134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.580134 (E_RNA) where: Base-Base interactions energy: -273.077 where: short stacking energy: -114.093 Base-Backbone interact. energy: 1.577 local terms energy: -161.080692 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -27.039 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: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -288.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.432231 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.351 local terms energy: -152.076279 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -294.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.275570 (E_RNA) where: Base-Base interactions energy: -154.349 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.846 local terms energy: -139.080429 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -154.458368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.458368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.458368 (E_RNA) where: Base-Base interactions energy: -65.669 where: short stacking energy: -49.379 Base-Backbone interact. energy: -0.556 local terms energy: -88.233195 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: 6.111 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -154.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.124050 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.338 local terms energy: -106.322210 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -625.840326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.840326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.840326 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -164.528 Base-Backbone interact. energy: 0.664 local terms energy: -193.918607 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -557.794479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794479 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.504 local terms energy: -183.977747 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -568.637925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637925 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.386 local terms energy: -189.082142 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -536.853502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853502 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -133.753 Base-Backbone interact. energy: -1.388 local terms energy: -190.695284 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -507.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.485041 (E_RNA) where: Base-Base interactions energy: -333.476 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.449 local terms energy: -173.559708 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -436.276808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.276808 (E_RNA) where: Base-Base interactions energy: -276.969 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.820 local terms energy: -158.487538 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -293.806652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.806652 (E_RNA) where: Base-Base interactions energy: -153.064 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.133 local terms energy: -139.609013 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -281.432066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.432066 (E_RNA) where: Base-Base interactions energy: -152.682 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.489 local terms energy: -128.261029 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -8.061 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -160.348610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.348610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.348610 (E_RNA) where: Base-Base interactions energy: -56.386 where: short stacking energy: -47.755 Base-Backbone interact. energy: -0.413 local terms energy: -103.550099 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.550 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -155.341826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.341826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.341826 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.363 local terms energy: -101.904313 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -610.214143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214143 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -142.997 Base-Backbone interact. energy: -2.402 local terms energy: -194.265653 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -46.972 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: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -571.389601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.389601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389601 (E_RNA) where: Base-Base interactions energy: -376.884 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.322 local terms energy: -194.183242 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -546.525087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525087 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.316 local terms energy: -179.722797 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -543.824221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824221 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.514 local terms energy: -187.879155 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.886841 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.071 local terms energy: -176.061098 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -450.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.265141 (E_RNA) where: Base-Base interactions energy: -280.166 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.778 local terms energy: -169.320724 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -28.495 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: 259 Temperature: 1.200000 Total energy: -318.021319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.021319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.021319 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.412 local terms energy: -147.075688 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -28.349 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -287.047447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.047447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047447 (E_RNA) where: Base-Base interactions energy: -151.598 where: short stacking energy: -63.978 Base-Backbone interact. energy: -1.334 local terms energy: -134.115563 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -10.366 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -166.983876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.983876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.983876 (E_RNA) where: Base-Base interactions energy: -53.974 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.523 local terms energy: -112.486005 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -148.029026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.029026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.029026 (E_RNA) where: Base-Base interactions energy: -39.624 where: short stacking energy: -39.824 Base-Backbone interact. energy: -0.600 local terms energy: -107.804992 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: 1.526 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -617.129426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.129426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.129426 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -169.887 Base-Backbone interact. energy: -2.046 local terms energy: -180.271505 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -26.663 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -580.222970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222970 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.471 local terms energy: -195.234336 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -48.792 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -555.158398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158398 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.954 local terms energy: -181.010325 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.552 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: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -540.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320111 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.629 local terms energy: -173.195934 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -512.086205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086205 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.435 local terms energy: -173.979886 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -25.199 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -459.561216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561216 (E_RNA) where: Base-Base interactions energy: -303.344 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.229 local terms energy: -155.988247 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -298.902340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.902340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.902340 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.068 local terms energy: -126.081968 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -16.162 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -282.652116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.652116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652116 (E_RNA) where: Base-Base interactions energy: -142.893 where: short stacking energy: -78.917 Base-Backbone interact. energy: 1.364 local terms energy: -141.122804 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -10.520 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -165.461909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.461909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.461909 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.533 local terms energy: -106.347560 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -13.283 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -157.485103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.485103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.485103 (E_RNA) where: Base-Base interactions energy: -53.302 where: short stacking energy: -50.166 Base-Backbone interact. energy: -0.751 local terms energy: -103.432532 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: 0.090 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -639.499117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.499117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.499117 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -161.711 Base-Backbone interact. energy: -1.752 local terms energy: -199.983491 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -51.144 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -553.548170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.548170 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.419 local terms energy: -176.392236 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.720 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -554.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737439 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.582 local terms energy: -169.857851 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -15.290 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: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -546.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036565 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.213 local terms energy: -179.408539 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -46.967 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -520.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380098 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -147.437 Base-Backbone interact. energy: 1.202 local terms energy: -173.836155 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -47.805 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -449.612860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.612860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.612860 (E_RNA) where: Base-Base interactions energy: -285.309 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.127 local terms energy: -164.430918 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -299.150070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.150070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.150070 (E_RNA) where: Base-Base interactions energy: -186.455 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.019 local terms energy: -112.675569 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -14.399 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -276.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459403 (E_RNA) where: Base-Base interactions energy: -144.818 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.138 local terms energy: -131.503234 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -13.341 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -204.189567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.189567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.189567 (E_RNA) where: Base-Base interactions energy: -92.012 where: short stacking energy: -59.922 Base-Backbone interact. energy: 0.404 local terms energy: -112.581629 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.728 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -136.499665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.499665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.499665 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.986 local terms energy: -95.854866 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 7.728 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -630.536129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.536129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.536129 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.453 local terms energy: -185.333778 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.652 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -565.116517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116517 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.384 local terms energy: -188.485800 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -53.352 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -568.722279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722279 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -151.983 Base-Backbone interact. energy: -1.919 local terms energy: -172.013860 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -534.797036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797036 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.556 local terms energy: -180.881759 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -501.795230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795230 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.133 local terms energy: -165.099066 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.595 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -460.792123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.792123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.792123 (E_RNA) where: Base-Base interactions energy: -308.631 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.295 local terms energy: -151.866508 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.372 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -305.293179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.293179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.293179 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -76.883 Base-Backbone interact. energy: 0.012 local terms energy: -133.722149 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.017 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -292.102043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.102043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.102043 (E_RNA) where: Base-Base interactions energy: -166.508 where: short stacking energy: -82.713 Base-Backbone interact. energy: 0.514 local terms energy: -126.108783 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -165.326871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.326871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.326871 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -49.196 Base-Backbone interact. energy: 0.145 local terms energy: -105.144286 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -16.696 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -200.079064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.079064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.079064 (E_RNA) where: Base-Base interactions energy: -99.768 where: short stacking energy: -43.330 Base-Backbone interact. energy: 3.186 local terms energy: -103.497635 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -632.565467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.565467 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -164.026 Base-Backbone interact. energy: -1.372 local terms energy: -196.335688 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -548.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496666 (E_RNA) where: Base-Base interactions energy: -362.124 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.055 local terms energy: -186.317418 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -573.806714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806714 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.941 local terms energy: -195.402149 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -48.347 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -540.888473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888473 (E_RNA) where: Base-Base interactions energy: -350.329 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.428 local terms energy: -190.131442 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.524 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: 263 Temperature: 1.100000 Total energy: -503.049131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.049131 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -137.333 Base-Backbone interact. energy: -1.879 local terms energy: -165.065543 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -39.006 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -453.177150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.177150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177150 (E_RNA) where: Base-Base interactions energy: -286.704 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.776 local terms energy: -165.696700 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -317.066696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.066696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066696 (E_RNA) where: Base-Base interactions energy: -162.100 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.847 local terms energy: -154.119701 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -304.962396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.962396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.962396 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -90.565 Base-Backbone interact. energy: 0.205 local terms energy: -141.796600 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -13.703 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -167.944708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.944708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.944708 (E_RNA) where: Base-Base interactions energy: -61.794 where: short stacking energy: -46.865 Base-Backbone interact. energy: -2.310 local terms energy: -103.840585 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: 5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -144.330738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.330738 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -40.512 Base-Backbone interact. energy: 0.515 local terms energy: -100.573895 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -13.371 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -626.729662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.729662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729662 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -159.222 Base-Backbone interact. energy: -1.369 local terms energy: -194.918608 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.363 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -559.495676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495676 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.208 local terms energy: -187.392671 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -557.406634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406634 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -138.412 Base-Backbone interact. energy: 3.146 local terms energy: -187.122925 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -40.754 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -549.922330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922330 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -147.192 Base-Backbone interact. energy: -1.011 local terms energy: -161.147500 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -497.732640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732640 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.024 local terms energy: -172.970057 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.665 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -449.210504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.210504 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.318 local terms energy: -156.922047 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -320.339883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.339883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339883 (E_RNA) where: Base-Base interactions energy: -180.355 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.805 local terms energy: -139.180261 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -273.576728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.576728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576728 (E_RNA) where: Base-Base interactions energy: -174.793 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.320 local terms energy: -98.463206 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -182.115317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.115317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.115317 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -63.692 Base-Backbone interact. energy: 0.619 local terms energy: -109.948022 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -16.624 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -145.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.872104 (E_RNA) where: Base-Base interactions energy: -53.264 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.663 local terms energy: -91.945941 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: 5.893 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -638.836790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.836790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.836790 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -166.153 Base-Backbone interact. energy: -1.249 local terms energy: -191.738268 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.629 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -559.881930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881930 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.092 local terms energy: -193.258789 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -31.413 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -561.965663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965663 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.714 local terms energy: -194.357440 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -52.460 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: 265 Temperature: 1.050000 Total energy: -502.655229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.655229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655229 (E_RNA) where: Base-Base interactions energy: -342.997 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.407 local terms energy: -159.250690 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -37.501 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -545.970956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970956 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.547 local terms energy: -160.900622 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -439.961212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.961212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961212 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.189 local terms energy: -169.756140 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -315.102022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.102022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.102022 (E_RNA) where: Base-Base interactions energy: -162.194 where: short stacking energy: -83.589 Base-Backbone interact. energy: -1.465 local terms energy: -151.443165 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -292.643019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.643019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.643019 (E_RNA) where: Base-Base interactions energy: -153.440 where: short stacking energy: -78.123 Base-Backbone interact. energy: 0.312 local terms energy: -139.514740 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -18.643 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -165.423650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.423650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.423650 (E_RNA) where: Base-Base interactions energy: -58.747 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.302 local terms energy: -106.374462 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -150.495401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.495401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.495401 (E_RNA) where: Base-Base interactions energy: -45.613 where: short stacking energy: -40.599 Base-Backbone interact. energy: -0.055 local terms energy: -104.828156 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: 9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -629.388929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.388929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.388929 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.337 local terms energy: -195.103406 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -48.476 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -545.289493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289493 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.388 local terms energy: -188.454267 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -40.928 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -568.403731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403731 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.220 local terms energy: -194.814019 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -49.183 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -495.910899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.910899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910899 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -141.397 Base-Backbone interact. energy: 1.622 local terms energy: -163.801958 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -507.879515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879515 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.293 local terms energy: -160.094589 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -41.690 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -443.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.958546 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.446 local terms energy: -157.253599 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -283.102511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.102511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.102511 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -62.505 Base-Backbone interact. energy: -1.064 local terms energy: -133.847521 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -289.764710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.764710 (E_RNA) where: Base-Base interactions energy: -150.306 where: short stacking energy: -71.646 Base-Backbone interact. energy: -1.262 local terms energy: -138.196956 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -161.536365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.536365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.536365 (E_RNA) where: Base-Base interactions energy: -59.279 where: short stacking energy: -45.239 Base-Backbone interact. energy: -1.960 local terms energy: -100.296979 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: 3.546 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -155.414682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.414682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.414682 (E_RNA) where: Base-Base interactions energy: -53.070 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.597 local terms energy: -101.747120 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 3.489 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -643.803507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.803507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.803507 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -159.977 Base-Backbone interact. energy: -1.770 local terms energy: -198.305422 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -545.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710714 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.851 local terms energy: -182.127330 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -45.242 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: 267 Temperature: 1.000000 Total energy: -561.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839961 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.293 local terms energy: -183.972020 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.033 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: 267 Temperature: 1.050000 Total energy: -540.529163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529163 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.074 local terms energy: -182.381443 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -470.826973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.826973 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.652 local terms energy: -159.821743 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -35.132 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -466.953857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.953857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.953857 (E_RNA) where: Base-Base interactions energy: -309.093 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.423 local terms energy: -157.437885 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -33.055 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -291.022489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.022489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.022489 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -90.371 Base-Backbone interact. energy: 0.010 local terms energy: -125.458106 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -294.513887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.513887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.513887 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -81.220 Base-Backbone interact. energy: 0.007 local terms energy: -121.950690 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -177.238677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.238677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.238677 (E_RNA) where: Base-Base interactions energy: -53.994 where: short stacking energy: -46.720 Base-Backbone interact. energy: 1.454 local terms energy: -124.698538 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -5.421 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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -164.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.947903 (E_RNA) where: Base-Base interactions energy: -55.767 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.533 local terms energy: -108.648189 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -10.810 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -624.691672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.691672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.691672 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -160.066 Base-Backbone interact. energy: -1.239 local terms energy: -192.188807 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -548.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411558 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.507 local terms energy: -173.091649 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -541.264616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264616 (E_RNA) where: Base-Base interactions energy: -366.285 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.187 local terms energy: -174.793152 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -546.328282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328282 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.884 local terms energy: -170.111742 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.696 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -477.296546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.296546 (E_RNA) where: Base-Base interactions energy: -303.185 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.079 local terms energy: -173.032121 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -448.064547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.064547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064547 (E_RNA) where: Base-Base interactions energy: -278.137 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.705 local terms energy: -169.222573 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -28.557 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -342.513462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.513462 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.966 local terms energy: -131.080048 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -279.933384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.933384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.933384 (E_RNA) where: Base-Base interactions energy: -154.120 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.134 local terms energy: -125.679795 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -164.125079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.125079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.125079 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -59.058 Base-Backbone interact. energy: -1.337 local terms energy: -93.133411 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -156.241954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.241954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.241954 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -32.764 Base-Backbone interact. energy: 1.854 local terms energy: -111.198163 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -5.312 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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -626.002183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.002183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002183 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.612 local terms energy: -193.373636 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -567.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538779 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.177 local terms energy: -193.572312 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.889 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -554.596970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.596970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596970 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.304 local terms energy: -173.020756 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -530.952568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952568 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.222 local terms energy: -177.684936 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -41.659 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -468.522941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.522941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522941 (E_RNA) where: Base-Base interactions energy: -298.803 where: short stacking energy: -128.822 Base-Backbone interact. energy: 0.207 local terms energy: -169.926946 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -35.176 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -460.325337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.325337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.325337 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.374 local terms energy: -168.536046 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -329.198704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.198704 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.619 local terms energy: -131.505092 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -289.340075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.340075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340075 (E_RNA) where: Base-Base interactions energy: -166.649 where: short stacking energy: -72.167 Base-Backbone interact. energy: 0.580 local terms energy: -123.271146 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -151.413712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.413712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.413712 (E_RNA) where: Base-Base interactions energy: -58.416 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.316 local terms energy: -92.682028 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: 6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -150.889483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.889483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.889483 (E_RNA) where: Base-Base interactions energy: -45.167 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.429 local terms energy: -105.294115 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 10.942 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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -615.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.790134 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -165.488 Base-Backbone interact. energy: -1.391 local terms energy: -185.032609 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -549.072770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072770 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -152.244 Base-Backbone interact. energy: 0.780 local terms energy: -190.972684 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -543.546872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.546872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546872 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -152.259 Base-Backbone interact. energy: 2.328 local terms energy: -177.943798 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -537.616218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616218 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.153 local terms energy: -191.735200 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -477.090166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090166 (E_RNA) where: Base-Base interactions energy: -313.525 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.223 local terms energy: -163.342654 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -440.988450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.988450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.988450 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -112.412 Base-Backbone interact. energy: -1.647 local terms energy: -150.553235 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -345.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.897511 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -96.087 Base-Backbone interact. energy: 0.270 local terms energy: -144.774640 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -20.700 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -293.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.345059 (E_RNA) where: Base-Base interactions energy: -159.166 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.847 local terms energy: -133.332298 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -21.798 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -185.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.936062 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -43.354 Base-Backbone interact. energy: 0.362 local terms energy: -130.366847 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -155.878489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.878489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.878489 (E_RNA) where: Base-Base interactions energy: -51.055 where: short stacking energy: -39.658 Base-Backbone interact. energy: 0.764 local terms energy: -105.587697 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: 3.261 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -621.232984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.232984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.232984 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.586 Base-Backbone interact. energy: -1.341 local terms energy: -198.098190 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -28.288 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: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -563.553906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553906 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.157 local terms energy: -184.466061 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -544.597507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597507 (E_RNA) where: Base-Base interactions energy: -352.100 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.694 local terms energy: -191.802936 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -47.046 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -544.211803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211803 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.811 local terms energy: -187.280677 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -44.648 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -473.897743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.897743 (E_RNA) where: Base-Base interactions energy: -320.543 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.066 local terms energy: -153.288157 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -448.465961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.465961 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -126.847 Base-Backbone interact. energy: 2.823 local terms energy: -162.359271 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -36.725 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -333.076264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.076264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.076264 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.377 local terms energy: -127.310823 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -10.480 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -277.923265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923265 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.205 local terms energy: -124.904961 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -157.172332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.172332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.172332 (E_RNA) where: Base-Base interactions energy: -50.690 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.703 local terms energy: -105.779843 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: 8.363 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -141.409424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.409424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.409424 (E_RNA) where: Base-Base interactions energy: -56.336 where: short stacking energy: -20.999 Base-Backbone interact. energy: 0.429 local terms energy: -85.502627 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: 7.186 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -613.932964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.932964 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.384 local terms energy: -197.242602 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -49.007 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -555.762354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762354 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -153.018 Base-Backbone interact. energy: 2.079 local terms energy: -182.560645 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -541.650256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.650256 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.808 local terms energy: -172.691851 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -534.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690391 (E_RNA) where: Base-Base interactions energy: -354.866 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.891 local terms energy: -178.933348 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -442.794897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.794897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794897 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.478 local terms energy: -163.339786 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -429.263290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.263290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.263290 (E_RNA) where: Base-Base interactions energy: -273.918 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.126 local terms energy: -155.219255 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -35.396 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -372.525560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.525560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.525560 (E_RNA) where: Base-Base interactions energy: -237.434 where: short stacking energy: -100.424 Base-Backbone interact. energy: 0.892 local terms energy: -135.983362 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -281.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.621981 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -71.955 Base-Backbone interact. energy: 0.047 local terms energy: -134.000917 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -176.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.811724 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -58.513 Base-Backbone interact. energy: -0.250 local terms energy: -112.140467 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -11.835 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -160.462405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.462405 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -26.006 Base-Backbone interact. energy: 0.559 local terms energy: -116.525523 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 1.367 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -616.017182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.017182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017182 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -156.359 Base-Backbone interact. energy: -1.289 local terms energy: -201.981531 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -562.152584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152584 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.628 local terms energy: -172.474976 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -542.394440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394440 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.880 local terms energy: -172.868736 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -41.364 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -534.313282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.313282 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.070 local terms energy: -175.713873 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -22.418 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -453.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.490619 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.590 local terms energy: -163.016413 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -440.110001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.110001 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.626 local terms energy: -166.707890 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -30.476 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -380.194416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194416 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.388 local terms energy: -140.526945 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -186.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.786828 (E_RNA) where: Base-Base interactions energy: -77.757 where: short stacking energy: -48.949 Base-Backbone interact. energy: 2.297 local terms energy: -111.326822 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -6.384 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -296.654424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.654424 (E_RNA) where: Base-Base interactions energy: -162.519 where: short stacking energy: -82.775 Base-Backbone interact. energy: -1.434 local terms energy: -132.702031 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -20.151 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -155.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.531889 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.310 local terms energy: -97.476696 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: 7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -574.267822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267822 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.159 local terms energy: -179.674085 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -46.471 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -611.761276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.761276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.761276 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.719 local terms energy: -184.744507 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.241 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -543.770930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770930 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.228 local terms energy: -184.151207 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -536.709650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709650 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.347 local terms energy: -170.144239 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.260 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -455.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.069467 (E_RNA) where: Base-Base interactions energy: -295.141 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.204 local terms energy: -159.723884 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.851 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -443.937045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.937045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.937045 (E_RNA) where: Base-Base interactions energy: -291.197 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.165 local terms energy: -152.574598 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.478 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -383.944358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.944358 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -82.104 Base-Backbone interact. energy: -1.571 local terms energy: -137.970670 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -200.707831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.707831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.707831 (E_RNA) where: Base-Base interactions energy: -95.699 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.401 local terms energy: -104.607909 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -265.041789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.041789 (E_RNA) where: Base-Base interactions energy: -149.359 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.777 local terms energy: -114.905723 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -150.156068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.156068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.156068 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -46.175 Base-Backbone interact. energy: -0.699 local terms energy: -103.116755 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -578.796169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796169 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -160.870 Base-Backbone interact. energy: 0.817 local terms energy: -195.992450 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -51.891 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -618.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.790415 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.557 local terms energy: -193.562301 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -539.353987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353987 (E_RNA) where: Base-Base interactions energy: -350.052 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.991 local terms energy: -188.310452 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -520.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574752 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -127.801 Base-Backbone interact. energy: 3.542 local terms energy: -191.395671 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -43.777 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -454.552541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.552541 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.310 local terms energy: -164.676356 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -38.610 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -461.290132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290132 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.245 local terms energy: -156.698544 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -343.732053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.732053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732053 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.994 local terms energy: -136.032196 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -20.238 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -289.940027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940027 (E_RNA) where: Base-Base interactions energy: -150.581 where: short stacking energy: -73.621 Base-Backbone interact. energy: -0.950 local terms energy: -138.408718 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -25.775 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -165.128914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.128914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.128914 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.071 local terms energy: -90.018681 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -5.946 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -153.965021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.965021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.965021 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.489 local terms energy: -107.340703 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: 5.179 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -615.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589741 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -145.651 Base-Backbone interact. energy: -1.097 local terms energy: -203.945254 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.861 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -584.630256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.630256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630256 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -164.854 Base-Backbone interact. energy: 0.240 local terms energy: -189.692022 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -550.522424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522424 (E_RNA) where: Base-Base interactions energy: -370.818 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.962 local terms energy: -178.741839 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -533.069887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069887 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -145.672 Base-Backbone interact. energy: -1.180 local terms energy: -170.789765 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -455.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872466 (E_RNA) where: Base-Base interactions energy: -287.193 where: short stacking energy: -128.791 Base-Backbone interact. energy: -2.159 local terms energy: -166.520546 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -442.395751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.395751 (E_RNA) where: Base-Base interactions energy: -281.553 where: short stacking energy: -128.538 Base-Backbone interact. energy: -2.045 local terms energy: -158.797697 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -35.862 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -329.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.731291 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -85.986 Base-Backbone interact. energy: 0.604 local terms energy: -139.289617 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -12.522 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -289.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.748813 (E_RNA) where: Base-Base interactions energy: -155.022 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.367 local terms energy: -134.359068 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -163.430540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.430540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.430540 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -41.178 Base-Backbone interact. energy: -1.706 local terms energy: -116.015565 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: 6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -154.231723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.231723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.231723 (E_RNA) where: Base-Base interactions energy: -27.308 where: short stacking energy: -21.747 Base-Backbone interact. energy: -0.734 local terms energy: -126.189842 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.248 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -630.986545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.986545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.986545 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -152.125 Base-Backbone interact. energy: -1.935 local terms energy: -195.679291 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -45.275 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: 277 Temperature: 0.950000 Total energy: -566.041693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041693 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.273 local terms energy: -194.137881 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -47.875 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -548.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318666 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.133 local terms energy: -187.070707 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -516.466584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.466584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466584 (E_RNA) where: Base-Base interactions energy: -335.603 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.270 local terms energy: -180.593671 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -472.230609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.230609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.230609 (E_RNA) where: Base-Base interactions energy: -305.400 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.397 local terms energy: -166.433545 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -405.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.841972 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -117.354 Base-Backbone interact. energy: 1.390 local terms energy: -147.693602 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -32.776 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -330.431076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.431076 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -87.185 Base-Backbone interact. energy: 0.101 local terms energy: -143.619399 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -291.985393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.985393 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.448 local terms energy: -128.969401 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -18.615 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -156.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.011610 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -39.420 Base-Backbone interact. energy: 1.315 local terms energy: -113.808696 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -142.964721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.964721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.964721 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -27.796 Base-Backbone interact. energy: -1.749 local terms energy: -81.163415 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: 16.541 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -630.736638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.736638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.736638 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.972 local terms energy: -190.920079 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -565.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497268 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.146 local terms energy: -183.018718 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.697 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: 278 Temperature: 1.000000 Total energy: -547.835316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835316 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -145.737 Base-Backbone interact. energy: -1.323 local terms energy: -165.885353 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -525.955414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.955414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.955414 (E_RNA) where: Base-Base interactions energy: -355.586 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.709 local terms energy: -169.660217 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -475.293084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293084 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -125.504 Base-Backbone interact. energy: 1.485 local terms energy: -184.387446 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -43.280 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: 278 Temperature: 1.150000 Total energy: -454.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653869 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.197 local terms energy: -161.903508 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -35.727 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: 278 Temperature: 1.200000 Total energy: -297.364662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.364662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.364662 (E_RNA) where: Base-Base interactions energy: -165.667 where: short stacking energy: -75.229 Base-Backbone interact. energy: -0.182 local terms energy: -131.515494 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -14.527 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -291.859842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.859842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859842 (E_RNA) where: Base-Base interactions energy: -161.156 where: short stacking energy: -75.751 Base-Backbone interact. energy: -0.904 local terms energy: -129.800044 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -169.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.533500 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -49.795 Base-Backbone interact. energy: 0.185 local terms energy: -105.377892 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -154.624210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.624210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.624210 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -43.139 Base-Backbone interact. energy: -0.733 local terms energy: -103.722599 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -620.139863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.139863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.139863 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -159.072 Base-Backbone interact. energy: -2.040 local terms energy: -189.030208 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.047 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: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -559.571465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.571465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571465 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.417 local terms energy: -174.110252 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -546.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735703 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -149.330 Base-Backbone interact. energy: -1.001 local terms energy: -169.605926 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -476.665804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665804 (E_RNA) where: Base-Base interactions energy: -300.318 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.276 local terms energy: -176.071898 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -35.793 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: 279 Temperature: 1.100000 Total energy: -459.838294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.838294 (E_RNA) where: Base-Base interactions energy: -296.977 where: short stacking energy: -121.792 Base-Backbone interact. energy: 1.780 local terms energy: -164.641043 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.072 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -462.560477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.560477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560477 (E_RNA) where: Base-Base interactions energy: -299.376 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.036 local terms energy: -163.147997 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -295.330605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.330605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.330605 (E_RNA) where: Base-Base interactions energy: -159.015 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.597 local terms energy: -135.718118 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -16.293 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -295.062253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.062253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.062253 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.926 local terms energy: -125.157787 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -12.381 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -180.712055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.712055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.712055 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -59.464 Base-Backbone interact. energy: 0.690 local terms energy: -122.337609 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.746 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -161.931606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.931606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.931606 (E_RNA) where: Base-Base interactions energy: -55.710 where: short stacking energy: -43.032 Base-Backbone interact. energy: -0.748 local terms energy: -105.474267 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -621.822329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.822329 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -163.049 Base-Backbone interact. energy: -1.319 local terms energy: -199.088083 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -574.269487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269487 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.606 local terms energy: -181.549765 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -552.266704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266704 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.717 local terms energy: -185.301807 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -469.576404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.576404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576404 (E_RNA) where: Base-Base interactions energy: -299.007 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.729 local terms energy: -169.840278 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -470.767507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767507 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.194 local terms energy: -156.449882 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -463.525807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525807 (E_RNA) where: Base-Base interactions energy: -301.517 where: short stacking energy: -129.763 Base-Backbone interact. energy: -0.716 local terms energy: -161.293227 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -36.842 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -301.850927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.850927 (E_RNA) where: Base-Base interactions energy: -169.944 where: short stacking energy: -74.313 Base-Backbone interact. energy: 1.820 local terms energy: -133.726994 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -9.309 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -291.652067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.652067 (E_RNA) where: Base-Base interactions energy: -164.595 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.568 local terms energy: -126.489724 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -179.151721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151721 (E_RNA) where: Base-Base interactions energy: -72.131 where: short stacking energy: -56.044 Base-Backbone interact. energy: -0.196 local terms energy: -106.824983 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -154.245783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.245783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.245783 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -37.202 Base-Backbone interact. energy: 0.113 local terms energy: -87.984279 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -621.141865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.141865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.141865 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.668 local terms energy: -189.298466 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -52.659 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -562.604628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604628 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.127 local terms energy: -181.845589 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -41.119 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -549.450062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450062 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.907 local terms energy: -195.007327 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -469.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.217769 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.506 local terms energy: -156.994358 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -30.096 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -445.416067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.416067 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -115.121 Base-Backbone interact. energy: -1.236 local terms energy: -162.582538 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -28.584 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -472.492288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492288 (E_RNA) where: Base-Base interactions energy: -294.950 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.136 local terms energy: -177.405844 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.193 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -319.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582015 (E_RNA) where: Base-Base interactions energy: -178.630 where: short stacking energy: -82.442 Base-Backbone interact. energy: -1.045 local terms energy: -139.906591 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -284.079281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.079281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079281 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -69.902 Base-Backbone interact. energy: 1.084 local terms energy: -122.848718 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -175.387118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.387118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.387118 (E_RNA) where: Base-Base interactions energy: -65.274 where: short stacking energy: -54.649 Base-Backbone interact. energy: 1.202 local terms energy: -111.315378 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -151.658609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.658609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658609 (E_RNA) where: Base-Base interactions energy: -49.621 where: short stacking energy: -41.185 Base-Backbone interact. energy: -1.207 local terms energy: -100.830731 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: 10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -619.978785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.978785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.978785 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -159.028 Base-Backbone interact. energy: -1.035 local terms energy: -180.013133 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.571 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -565.625799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625799 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.783 local terms energy: -190.786417 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -557.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577804 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -142.387 Base-Backbone interact. energy: 0.388 local terms energy: -192.619824 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -489.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.161781 (E_RNA) where: Base-Base interactions energy: -320.990 where: short stacking energy: -122.944 Base-Backbone interact. energy: -1.581 local terms energy: -166.591570 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -460.189972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.189972 (E_RNA) where: Base-Base interactions energy: -295.039 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.202 local terms energy: -164.949145 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -443.216345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216345 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.156 local terms energy: -163.963044 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -38.745 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -302.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.005910 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.177 local terms energy: -143.903384 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -307.964874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.964874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964874 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -81.392 Base-Backbone interact. energy: -1.557 local terms energy: -136.535737 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -10.465 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -162.500289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.500289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.500289 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -44.795 Base-Backbone interact. energy: -1.066 local terms energy: -109.448754 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -154.217962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.217962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.217962 (E_RNA) where: Base-Base interactions energy: -52.243 where: short stacking energy: -40.312 Base-Backbone interact. energy: -1.685 local terms energy: -100.290311 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.798 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -634.693283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.693283 (E_RNA) where: Base-Base interactions energy: -448.611 where: short stacking energy: -166.321 Base-Backbone interact. energy: 0.103 local terms energy: -186.184989 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -569.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215072 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.550 local terms energy: -191.996774 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -541.568613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568613 (E_RNA) where: Base-Base interactions energy: -361.930 where: short stacking energy: -143.961 Base-Backbone interact. energy: -2.655 local terms energy: -176.983400 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.549 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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -495.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209224 (E_RNA) where: Base-Base interactions energy: -337.451 where: short stacking energy: -127.221 Base-Backbone interact. energy: 0.531 local terms energy: -158.289132 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.676 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -457.572944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.572944 (E_RNA) where: Base-Base interactions energy: -284.579 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.931 local terms energy: -172.062756 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -460.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.238461 (E_RNA) where: Base-Base interactions energy: -286.493 where: short stacking energy: -127.424 Base-Backbone interact. energy: 0.039 local terms energy: -173.784197 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -289.728749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.728749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.728749 (E_RNA) where: Base-Base interactions energy: -148.578 where: short stacking energy: -67.832 Base-Backbone interact. energy: -1.296 local terms energy: -139.854551 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -4.467 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -302.526645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.526645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.526645 (E_RNA) where: Base-Base interactions energy: -164.831 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.287 local terms energy: -137.409305 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -15.923 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -164.880613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.880613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.880613 (E_RNA) where: Base-Base interactions energy: -47.031 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.386 local terms energy: -117.464161 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -159.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.712230 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.510 local terms energy: -111.648664 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -633.442088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.442088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.442088 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.280 local terms energy: -186.581522 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -555.655823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.655823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655823 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.203 local terms energy: -189.543051 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -538.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463017 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -135.731 Base-Backbone interact. energy: -0.639 local terms energy: -156.691653 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -32.107 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -500.247947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.247947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.247947 (E_RNA) where: Base-Base interactions energy: -319.642 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.162 local terms energy: -180.444496 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -35.859 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -465.535488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535488 (E_RNA) where: Base-Base interactions energy: -286.305 where: short stacking energy: -126.617 Base-Backbone interact. energy: 0.490 local terms energy: -179.720352 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -438.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.266094 (E_RNA) where: Base-Base interactions energy: -282.783 where: short stacking energy: -120.943 Base-Backbone interact. energy: 0.516 local terms energy: -155.999183 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -289.141218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.141218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.141218 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -80.588 Base-Backbone interact. energy: 0.204 local terms energy: -125.443686 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -292.548687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.548687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.548687 (E_RNA) where: Base-Base interactions energy: -166.899 where: short stacking energy: -75.820 Base-Backbone interact. energy: -1.129 local terms energy: -124.520332 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -166.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989574 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -53.307 Base-Backbone interact. energy: 1.540 local terms energy: -105.803862 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -143.230397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.230397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.230397 (E_RNA) where: Base-Base interactions energy: -42.579 where: short stacking energy: -37.615 Base-Backbone interact. energy: 1.100 local terms energy: -101.751388 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: 5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.951062 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -161.641 Base-Backbone interact. energy: -1.448 local terms energy: -179.144771 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.318 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -552.119230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119230 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.073 local terms energy: -175.288662 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -536.280838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280838 (E_RNA) where: Base-Base interactions energy: -358.498 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.181 local terms energy: -177.601485 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -504.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391101 (E_RNA) where: Base-Base interactions energy: -342.316 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.823 local terms energy: -161.252420 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.768 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -480.892705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.892705 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.030 local terms energy: -168.063377 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -446.207406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.207406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.207406 (E_RNA) where: Base-Base interactions energy: -291.234 where: short stacking energy: -123.306 Base-Backbone interact. energy: 1.090 local terms energy: -156.063155 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.959 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -309.238237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.238237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238237 (E_RNA) where: Base-Base interactions energy: -179.031 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.393 local terms energy: -129.815031 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -302.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.201140 (E_RNA) where: Base-Base interactions energy: -166.763 where: short stacking energy: -88.156 Base-Backbone interact. energy: -1.561 local terms energy: -133.877471 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -176.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.821208 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.436 local terms energy: -118.822667 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -11.738 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -153.594773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.594773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.594773 (E_RNA) where: Base-Base interactions energy: -54.554 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.079 local terms energy: -98.962302 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -626.695374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.695374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.695374 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -157.513 Base-Backbone interact. energy: -1.573 local terms energy: -194.358421 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -566.555570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555570 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.874 local terms energy: -176.891621 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.028 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -528.024379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.024379 (E_RNA) where: Base-Base interactions energy: -353.391 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.510 local terms energy: -174.123624 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -502.138473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.138473 (E_RNA) where: Base-Base interactions energy: -334.001 where: short stacking energy: -138.245 Base-Backbone interact. energy: 0.554 local terms energy: -168.691534 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.656 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -475.431316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.431316 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -124.846 Base-Backbone interact. energy: 0.561 local terms energy: -169.538543 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -439.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.246350 (E_RNA) where: Base-Base interactions energy: -279.918 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.913 local terms energy: -158.414770 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -303.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.516466 (E_RNA) where: Base-Base interactions energy: -167.980 where: short stacking energy: -79.918 Base-Backbone interact. energy: -1.363 local terms energy: -134.173174 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -12.413 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: 286 Temperature: 1.250000 Total energy: -270.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.197654 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -72.799 Base-Backbone interact. energy: 2.596 local terms energy: -123.618910 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -8.675 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -177.063718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.063718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.063718 (E_RNA) where: Base-Base interactions energy: -73.015 where: short stacking energy: -37.338 Base-Backbone interact. energy: -1.003 local terms energy: -103.045214 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 9.395 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -154.909026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.909026 (E_RNA) where: Base-Base interactions energy: -47.516 where: short stacking energy: -45.239 Base-Backbone interact. energy: -0.656 local terms energy: -106.737593 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -0.191 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -621.369542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.369542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.369542 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.663 local terms energy: -184.021042 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -568.135173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.135173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135173 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.351 local terms energy: -181.021351 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.542 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -540.962459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962459 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.340 local terms energy: -177.450487 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -45.155 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: 287 Temperature: 1.050000 Total energy: -497.575174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.575174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.575174 (E_RNA) where: Base-Base interactions energy: -326.352 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.494 local terms energy: -170.729735 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.818 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: 287 Temperature: 1.100000 Total energy: -490.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.110808 (E_RNA) where: Base-Base interactions energy: -322.190 where: short stacking energy: -124.834 Base-Backbone interact. energy: -1.031 local terms energy: -166.889605 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -35.435 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -432.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.224193 (E_RNA) where: Base-Base interactions energy: -282.260 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.874 local terms energy: -149.089395 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -330.361810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361810 (E_RNA) where: Base-Base interactions energy: -187.840 where: short stacking energy: -85.913 Base-Backbone interact. energy: 0.988 local terms energy: -143.509800 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -15.392 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -294.850072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.850072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.850072 (E_RNA) where: Base-Base interactions energy: -156.057 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.573 local terms energy: -138.220424 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -168.088631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.088631 (E_RNA) where: Base-Base interactions energy: -58.280 where: short stacking energy: -50.896 Base-Backbone interact. energy: -0.500 local terms energy: -109.308492 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: 1.992 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -185.304503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.304503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.304503 (E_RNA) where: Base-Base interactions energy: -90.050 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.781 local terms energy: -94.473194 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -642.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.999537 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.567 local terms energy: -194.385646 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -43.345 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -579.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279958 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -148.548 Base-Backbone interact. energy: -1.516 local terms energy: -187.802033 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -27.071 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -546.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538802 (E_RNA) where: Base-Base interactions energy: -358.391 where: short stacking energy: -141.580 Base-Backbone interact. energy: 0.995 local terms energy: -189.142508 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -462.706762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.706762 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.251 local terms energy: -153.926209 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -461.195083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.195083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.195083 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -121.455 Base-Backbone interact. energy: 0.874 local terms energy: -163.069195 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -454.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.027720 (E_RNA) where: Base-Base interactions energy: -284.235 where: short stacking energy: -115.194 Base-Backbone interact. energy: -0.974 local terms energy: -168.818553 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -29.777 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -310.781933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.781933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.781933 (E_RNA) where: Base-Base interactions energy: -171.477 where: short stacking energy: -101.498 Base-Backbone interact. energy: -1.002 local terms energy: -138.302710 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -16.947 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -312.970467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.970467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.970467 (E_RNA) where: Base-Base interactions energy: -176.732 where: short stacking energy: -75.645 Base-Backbone interact. energy: 3.774 local terms energy: -140.012120 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -13.233 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -217.483332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.483332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.483332 (E_RNA) where: Base-Base interactions energy: -90.613 where: short stacking energy: -56.360 Base-Backbone interact. energy: 0.436 local terms energy: -127.306450 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -150.598528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.598528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.598528 (E_RNA) where: Base-Base interactions energy: -55.484 where: short stacking energy: -52.657 Base-Backbone interact. energy: -0.329 local terms energy: -94.785602 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -13.374 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -617.188121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.188121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.188121 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.036 local terms energy: -186.142323 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -23.419 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -537.612850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.612850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612850 (E_RNA) where: Base-Base interactions energy: -358.275 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.361 local terms energy: -178.976884 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.010 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -550.083736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083736 (E_RNA) where: Base-Base interactions energy: -367.433 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.099 local terms energy: -182.551634 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.338 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -488.063764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.063764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063764 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.067 local terms energy: -167.510489 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -456.910349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910349 (E_RNA) where: Base-Base interactions energy: -294.153 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.080 local terms energy: -161.677854 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -35.390 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -462.063408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.063408 (E_RNA) where: Base-Base interactions energy: -310.610 where: short stacking energy: -117.382 Base-Backbone interact. energy: 0.618 local terms energy: -152.070478 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -310.448323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.448323 (E_RNA) where: Base-Base interactions energy: -174.032 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.911 local terms energy: -135.505189 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -300.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.830046 (E_RNA) where: Base-Base interactions energy: -166.801 where: short stacking energy: -81.194 Base-Backbone interact. energy: -1.270 local terms energy: -132.759433 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -159.671295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.671295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.671295 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -44.443 Base-Backbone interact. energy: -1.228 local terms energy: -100.771935 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 6.075 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -155.236157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.236157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.236157 (E_RNA) where: Base-Base interactions energy: -47.375 where: short stacking energy: -40.742 Base-Backbone interact. energy: 2.526 local terms energy: -110.387001 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -617.431086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.431086 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.520 local terms energy: -183.376892 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.612 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -551.784875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784875 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.524 local terms energy: -189.352600 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -46.484 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -557.504216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.504216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504216 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.490 local terms energy: -176.288770 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -481.329457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.329457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.329457 (E_RNA) where: Base-Base interactions energy: -314.557 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.457 local terms energy: -166.315807 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -34.897 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -486.279160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279160 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.536 local terms energy: -166.714743 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.267 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: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -425.345354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.345354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.345354 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.046 local terms energy: -146.637412 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.618 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -325.458952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.458952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.458952 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -86.034 Base-Backbone interact. energy: -1.199 local terms energy: -140.090626 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -21.347 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: 290 Temperature: 1.250000 Total energy: -312.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637916 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -79.142 Base-Backbone interact. energy: 1.723 local terms energy: -118.691754 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -169.755490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.755490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.755490 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -42.565 Base-Backbone interact. energy: -1.396 local terms energy: -114.317867 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -6.204 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -161.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.887257 (E_RNA) where: Base-Base interactions energy: -58.425 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.413 local terms energy: -103.049398 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -16.782 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -610.840372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840372 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.102 local terms energy: -193.144079 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -566.642899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642899 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.682 local terms energy: -185.106031 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -519.746223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746223 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -144.423 Base-Backbone interact. energy: 0.154 local terms energy: -166.981818 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -493.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575042 (E_RNA) where: Base-Base interactions energy: -336.126 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.004 local terms energy: -157.444576 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -452.688180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.688180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.688180 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -118.639 Base-Backbone interact. energy: 1.613 local terms energy: -170.953433 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -23.076 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -442.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376337 (E_RNA) where: Base-Base interactions energy: -273.272 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.788 local terms energy: -168.316574 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -28.533 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: 291 Temperature: 1.200000 Total energy: -306.660610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660610 (E_RNA) where: Base-Base interactions energy: -181.022 where: short stacking energy: -89.627 Base-Backbone interact. energy: -1.215 local terms energy: -124.422778 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -296.275580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.275580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275580 (E_RNA) where: Base-Base interactions energy: -162.761 where: short stacking energy: -72.767 Base-Backbone interact. energy: 0.884 local terms energy: -134.398351 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -157.959367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.959367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.959367 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -37.960 Base-Backbone interact. energy: -1.912 local terms energy: -112.736892 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -12.631 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -147.252974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.252974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.252974 (E_RNA) where: Base-Base interactions energy: -60.061 where: short stacking energy: -40.312 Base-Backbone interact. energy: 0.397 local terms energy: -87.588639 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: 10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.379410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.379410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379410 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.312 local terms energy: -197.125269 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -570.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684711 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.635 local terms energy: -185.049532 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -539.900167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900167 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.171 local terms energy: -189.011515 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -44.230 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -541.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282761 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.240 local terms energy: -174.262326 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.530 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -455.933377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.933377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.933377 (E_RNA) where: Base-Base interactions energy: -288.822 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.522 local terms energy: -166.590078 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -444.230764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230764 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.097 local terms energy: -175.991635 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -325.814293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814293 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.436 local terms energy: -136.045329 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -13.253 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: 292 Temperature: 1.250000 Total energy: -300.154883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.154883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.154883 (E_RNA) where: Base-Base interactions energy: -175.010 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.253 local terms energy: -124.891869 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -162.034785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.034785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.034785 (E_RNA) where: Base-Base interactions energy: -53.859 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.244 local terms energy: -107.932605 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: 10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -150.979358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.979358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.979358 (E_RNA) where: Base-Base interactions energy: -65.510 where: short stacking energy: -45.206 Base-Backbone interact. energy: -0.024 local terms energy: -85.444605 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: 6.299 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -594.778116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778116 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.662 local terms energy: -186.453640 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -568.039452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039452 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.366 local terms energy: -176.421114 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -525.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900929 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.735 local terms energy: -172.233400 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -553.796914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796914 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -144.396 Base-Backbone interact. energy: -1.638 local terms energy: -190.454779 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -464.066321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.066321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.066321 (E_RNA) where: Base-Base interactions energy: -304.368 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.371 local terms energy: -159.327999 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -452.852533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.852533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.852533 (E_RNA) where: Base-Base interactions energy: -288.673 where: short stacking energy: -119.983 Base-Backbone interact. energy: 0.099 local terms energy: -164.278215 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -37.752 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: 293 Temperature: 1.200000 Total energy: -305.357969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.357969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.357969 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -79.860 Base-Backbone interact. energy: 3.352 local terms energy: -135.890428 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -16.127 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -284.813513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.813513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.813513 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -73.311 Base-Backbone interact. energy: -0.585 local terms energy: -135.514110 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -155.075951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.075951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.075951 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.312 local terms energy: -103.501478 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: 5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -159.661833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.661833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.661833 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -52.791 Base-Backbone interact. energy: 1.511 local terms energy: -101.812081 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.337010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.337010 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -149.702 Base-Backbone interact. energy: -1.827 local terms energy: -194.380997 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -578.864313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864313 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.563 local terms energy: -188.321149 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -25.527 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -550.364809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364809 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.741 local terms energy: -182.399029 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -527.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660611 (E_RNA) where: Base-Base interactions energy: -366.131 where: short stacking energy: -152.745 Base-Backbone interact. energy: -1.356 local terms energy: -160.173745 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.848 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -460.901075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901075 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.270 local terms energy: -171.778807 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -32.371 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -454.703836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.703836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703836 (E_RNA) where: Base-Base interactions energy: -297.982 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.437 local terms energy: -156.284965 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -295.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.031543 (E_RNA) where: Base-Base interactions energy: -158.224 where: short stacking energy: -66.568 Base-Backbone interact. energy: 1.408 local terms energy: -138.215870 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -298.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.320414 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.509 local terms energy: -124.252554 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -165.935555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.935555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.935555 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -44.269 Base-Backbone interact. energy: 5.223 local terms energy: -116.822840 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -1.654 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -166.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.840168 (E_RNA) where: Base-Base interactions energy: -80.552 where: short stacking energy: -49.240 Base-Backbone interact. energy: 0.525 local terms energy: -86.814035 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: 9.769 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -594.923506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923506 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.534 local terms energy: -197.470252 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -46.947 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.009541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009541 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -154.816 Base-Backbone interact. energy: 1.150 local terms energy: -185.853408 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.003 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: 295 Temperature: 1.000000 Total energy: -510.938460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938460 (E_RNA) where: Base-Base interactions energy: -333.498 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.703 local terms energy: -176.737345 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -517.931485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.931485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.931485 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.959 local terms energy: -153.280376 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -468.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.508219 (E_RNA) where: Base-Base interactions energy: -304.518 where: short stacking energy: -132.655 Base-Backbone interact. energy: 0.017 local terms energy: -164.007194 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -38.810 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -431.096040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096040 (E_RNA) where: Base-Base interactions energy: -277.375 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.251 local terms energy: -153.470209 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -301.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.057304 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.324 local terms energy: -129.069003 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -306.661011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661011 (E_RNA) where: Base-Base interactions energy: -181.158 where: short stacking energy: -95.324 Base-Backbone interact. energy: 0.048 local terms energy: -125.550462 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -20.129 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -173.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.742423 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -46.999 Base-Backbone interact. energy: 0.880 local terms energy: -107.313866 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: 4.488 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -161.291232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291232 (E_RNA) where: Base-Base interactions energy: -54.180 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.476 local terms energy: -106.634533 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: 6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -595.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862466 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -148.595 Base-Backbone interact. energy: -1.326 local terms energy: -200.150187 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -567.254068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254068 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.229 local terms energy: -195.909336 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -48.102 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -549.303519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303519 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -146.519 Base-Backbone interact. energy: 0.548 local terms energy: -184.166791 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -46.493 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -521.873359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873359 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.340 local terms energy: -181.742869 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -41.657 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -452.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431487 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.733 local terms energy: -166.913624 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -457.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679241 (E_RNA) where: Base-Base interactions energy: -291.244 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.675 local terms energy: -165.760209 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -39.658 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -302.158457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.158457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.158457 (E_RNA) where: Base-Base interactions energy: -153.248 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.145 local terms energy: -148.765290 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -284.325143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.325143 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -85.556 Base-Backbone interact. energy: -0.445 local terms energy: -133.229247 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -156.776461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.776461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.776461 (E_RNA) where: Base-Base interactions energy: -57.820 where: short stacking energy: -53.377 Base-Backbone interact. energy: 0.313 local terms energy: -99.269519 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: 1.881 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -157.702363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.702363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.702363 (E_RNA) where: Base-Base interactions energy: -43.908 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.554 local terms energy: -113.241149 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -605.486053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486053 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -164.188 Base-Backbone interact. energy: 1.464 local terms energy: -187.791091 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -577.121374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121374 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.951 local terms energy: -187.281614 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -534.689641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.689641 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -149.295 Base-Backbone interact. energy: -2.949 local terms energy: -172.773402 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.930 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -523.469840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.469840 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.232 local terms energy: -165.598241 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -448.489709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.489709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.489709 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.300 local terms energy: -149.700225 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -431.285483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.285483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.285483 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.149 local terms energy: -155.036973 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -29.295 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -339.008985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.008985 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -88.974 Base-Backbone interact. energy: 0.250 local terms energy: -147.628072 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -21.401 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -277.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019997 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.264 local terms energy: -122.825633 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -177.423524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.423524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.423524 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.606 local terms energy: -117.262832 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -172.605396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.605396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.605396 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.827 local terms energy: -105.366869 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -590.312838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312838 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.296 local terms energy: -205.586434 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -57.101 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.082916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082916 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -154.898 Base-Backbone interact. energy: -1.518 local terms energy: -185.176757 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -546.930922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930922 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -149.476 Base-Backbone interact. energy: 1.999 local terms energy: -190.687578 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.728 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -517.173764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173764 (E_RNA) where: Base-Base interactions energy: -349.636 where: short stacking energy: -145.588 Base-Backbone interact. energy: -2.645 local terms energy: -164.893079 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.965 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: 298 Temperature: 1.100000 Total energy: -473.912545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.912545 (E_RNA) where: Base-Base interactions energy: -298.983 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.158 local terms energy: -174.771250 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -21.736 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -461.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.682314 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.187 local terms energy: -159.692192 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -22.642 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -296.020645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.020645 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.254 local terms energy: -134.477597 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -315.706439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.706439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.706439 (E_RNA) where: Base-Base interactions energy: -190.448 where: short stacking energy: -73.904 Base-Backbone interact. energy: -1.142 local terms energy: -124.116844 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -21.489 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -159.668933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.668933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.668933 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.774 local terms energy: -113.589759 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: 5.294 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -147.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.085662 (E_RNA) where: Base-Base interactions energy: -52.043 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.417 local terms energy: -94.625313 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -17.199 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -580.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789084 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.967 local terms energy: -191.727902 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -57.388 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -611.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514070 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.594 local terms energy: -200.198878 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -558.367090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367090 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.206 local terms energy: -192.523050 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -27.920 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -522.581800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.581800 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.635 local terms energy: -170.759192 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -37.912 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -482.328852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.328852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328852 (E_RNA) where: Base-Base interactions energy: -316.966 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.226 local terms energy: -165.136325 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.903 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -459.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999696 (E_RNA) where: Base-Base interactions energy: -293.224 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.719 local terms energy: -166.056312 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -296.859222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.859222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.859222 (E_RNA) where: Base-Base interactions energy: -175.699 where: short stacking energy: -79.117 Base-Backbone interact. energy: -1.678 local terms energy: -119.481332 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.587 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -291.915647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.915647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.915647 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -82.496 Base-Backbone interact. energy: 0.498 local terms energy: -109.773599 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -185.234094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.234094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.234094 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -61.709 Base-Backbone interact. energy: -0.135 local terms energy: -122.125514 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -155.910254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.910254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.910254 (E_RNA) where: Base-Base interactions energy: -47.350 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.036 local terms energy: -108.524159 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -613.794037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.794037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794037 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -157.515 Base-Backbone interact. energy: -2.003 local terms energy: -186.382047 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -50.378 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -572.906054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906054 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -150.133 Base-Backbone interact. energy: 2.421 local terms energy: -183.275883 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -44.826 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: 300 Temperature: 1.000000 Total energy: -551.687553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687553 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.830 local terms energy: -186.049273 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -28.517 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -528.263025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263025 (E_RNA) where: Base-Base interactions energy: -358.381 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.064 local terms energy: -169.818712 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -479.786469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.786469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786469 (E_RNA) where: Base-Base interactions energy: -310.633 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.867 local terms energy: -168.286512 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -41.280 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: 300 Temperature: 1.150000 Total energy: -444.213784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.213784 (E_RNA) where: Base-Base interactions energy: -289.967 where: short stacking energy: -119.994 Base-Backbone interact. energy: 0.783 local terms energy: -155.029643 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -30.789 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: 300 Temperature: 1.200000 Total energy: -295.626055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.626055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.626055 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -80.510 Base-Backbone interact. energy: -1.349 local terms energy: -134.076141 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -278.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901595 (E_RNA) where: Base-Base interactions energy: -157.184 where: short stacking energy: -84.003 Base-Backbone interact. energy: -0.425 local terms energy: -121.292607 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -168.503492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.503492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.503492 (E_RNA) where: Base-Base interactions energy: -49.940 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.543 local terms energy: -118.020319 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -3.361 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -160.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.223026 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -48.274 Base-Backbone interact. energy: 0.238 local terms energy: -106.840496 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: 4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -618.199507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.199507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.199507 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.405 local terms energy: -203.127860 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -52.590 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -582.543117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543117 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.592 local terms energy: -190.472797 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -565.819467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819467 (E_RNA) where: Base-Base interactions energy: -380.209 where: short stacking energy: -159.332 Base-Backbone interact. energy: -1.942 local terms energy: -183.668608 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -41.501 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -534.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.199534 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.547 local terms energy: -173.137097 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -478.600370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600370 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.127 local terms energy: -159.032897 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -43.491 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: 301 Temperature: 1.150000 Total energy: -447.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.595179 (E_RNA) where: Base-Base interactions energy: -280.077 where: short stacking energy: -122.126 Base-Backbone interact. energy: -1.701 local terms energy: -165.816983 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -298.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.446550 (E_RNA) where: Base-Base interactions energy: -154.847 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.772 local terms energy: -142.827973 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -278.460915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.460915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460915 (E_RNA) where: Base-Base interactions energy: -152.152 where: short stacking energy: -80.903 Base-Backbone interact. energy: 1.564 local terms energy: -127.873343 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -17.213 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -171.429550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.429550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.429550 (E_RNA) where: Base-Base interactions energy: -58.513 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.542 local terms energy: -112.373931 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -5.190 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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -153.331480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.331480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.331480 (E_RNA) where: Base-Base interactions energy: -51.075 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.380 local terms energy: -101.876622 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -622.646668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.646668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.646668 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.728 local terms energy: -192.449064 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -53.723 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -566.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241304 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -150.672 Base-Backbone interact. energy: -1.652 local terms energy: -186.341225 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -53.294 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -522.165263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165263 (E_RNA) where: Base-Base interactions energy: -350.404 where: short stacking energy: -134.035 Base-Backbone interact. energy: -2.362 local terms energy: -169.398825 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -540.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815598 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.303 local terms energy: -183.620103 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -47.483 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -444.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621172 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.975 local terms energy: -167.186328 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -23.229 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -443.362877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.362877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.362877 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -123.883 Base-Backbone interact. energy: 1.855 local terms energy: -153.567340 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -324.718947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.718947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.718947 (E_RNA) where: Base-Base interactions energy: -181.611 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.978 local terms energy: -142.129270 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -290.508022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.508022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.508022 (E_RNA) where: Base-Base interactions energy: -174.873 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.759 local terms energy: -114.876006 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -12.939 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -164.598664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.598664 (E_RNA) where: Base-Base interactions energy: -58.754 where: short stacking energy: -58.754 Base-Backbone interact. energy: 0.551 local terms energy: -106.394985 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -14.098 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -159.800266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.800266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.800266 (E_RNA) where: Base-Base interactions energy: -53.249 where: short stacking energy: -38.871 Base-Backbone interact. energy: -0.025 local terms energy: -106.525840 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: 1.358 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -616.285444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.285444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285444 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.737 local terms energy: -207.371238 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -559.813067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813067 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.822 local terms energy: -188.592524 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -35.328 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -519.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483718 (E_RNA) where: Base-Base interactions energy: -373.339 where: short stacking energy: -128.095 Base-Backbone interact. energy: -1.083 local terms energy: -145.062550 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -30.427 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -535.066131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066131 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.166 local terms energy: -181.611685 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -34.541 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -465.257558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.257558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257558 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.479 local terms energy: -167.090663 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -461.033650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.033650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033650 (E_RNA) where: Base-Base interactions energy: -304.791 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.371 local terms energy: -155.871791 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -40.946 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -306.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368743 (E_RNA) where: Base-Base interactions energy: -149.712 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.369 local terms energy: -156.287818 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -194.974058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.974058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.974058 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.440 local terms energy: -120.458654 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -14.692 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -280.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.389423 (E_RNA) where: Base-Base interactions energy: -171.993 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.377 local terms energy: -108.018530 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -8.415 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -153.532318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.532318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.532318 (E_RNA) where: Base-Base interactions energy: -43.635 where: short stacking energy: -37.054 Base-Backbone interact. energy: -1.108 local terms energy: -108.789442 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: 0.915 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.850445 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.444 local terms energy: -198.525126 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -564.805382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805382 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -140.628 Base-Backbone interact. energy: -1.449 local terms energy: -192.286504 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -528.876112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.876112 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.337 local terms energy: -165.231837 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -526.620453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.620453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620453 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -141.450 Base-Backbone interact. energy: -1.121 local terms energy: -173.394770 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -476.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652803 (E_RNA) where: Base-Base interactions energy: -302.631 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.991 local terms energy: -173.030793 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.329 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: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -464.599195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599195 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -130.157 Base-Backbone interact. energy: 0.061 local terms energy: -166.235395 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.227 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -304.110217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.110217 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -77.796 Base-Backbone interact. energy: 3.107 local terms energy: -134.969677 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -14.732 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -193.143913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.143913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.143913 (E_RNA) where: Base-Base interactions energy: -62.975 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.681 local terms energy: -129.487420 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -6.703 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -270.333784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.333784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333784 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -73.610 Base-Backbone interact. energy: 1.674 local terms energy: -127.042546 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -25.541 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -156.632327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.632327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.632327 (E_RNA) where: Base-Base interactions energy: -63.326 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.620 local terms energy: -92.686679 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: 8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -611.751795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751795 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.691 local terms energy: -188.396678 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -561.945281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945281 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.452 local terms energy: -184.794563 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -521.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596778 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -115.893 Base-Backbone interact. energy: -2.181 local terms energy: -160.510758 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -31.295 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -542.374323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.374323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374323 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.892 local terms energy: -176.060801 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.251 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -467.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406771 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.500 local terms energy: -169.909721 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.390 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: 305 Temperature: 1.150000 Total energy: -448.940017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.940017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.940017 (E_RNA) where: Base-Base interactions energy: -295.067 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.518 local terms energy: -153.355135 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -305.258848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.258848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.258848 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -71.763 Base-Backbone interact. energy: 0.617 local terms energy: -149.982245 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -285.798858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.798858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.798858 (E_RNA) where: Base-Base interactions energy: -166.447 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.054 local terms energy: -119.298080 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -206.140036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.140036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140036 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -58.542 Base-Backbone interact. energy: 1.448 local terms energy: -102.421312 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -3.625 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -169.324642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.324642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.324642 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.073 local terms energy: -104.109121 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: 2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -621.318093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.318093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.318093 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -168.044 Base-Backbone interact. energy: 0.142 local terms energy: -198.955568 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -580.681728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.681728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681728 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.738 local terms energy: -200.668015 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -561.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873144 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.915 local terms energy: -169.894570 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -520.356595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356595 (E_RNA) where: Base-Base interactions energy: -349.975 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.873 local terms energy: -169.508776 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -459.469659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469659 (E_RNA) where: Base-Base interactions energy: -290.504 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.270 local terms energy: -168.695682 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -458.230203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.230203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.230203 (E_RNA) where: Base-Base interactions energy: -298.747 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.152 local terms energy: -159.331159 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -37.592 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -308.189638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.189638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.189638 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -73.427 Base-Backbone interact. energy: 0.816 local terms energy: -121.429754 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -18.248 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -302.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417786 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -88.301 Base-Backbone interact. energy: -1.438 local terms energy: -127.327262 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -187.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.280093 (E_RNA) where: Base-Base interactions energy: -65.280 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.864 local terms energy: -121.135216 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -156.024459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.024459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.024459 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -56.077 Base-Backbone interact. energy: 0.485 local terms energy: -91.526394 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033643 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -155.633 Base-Backbone interact. energy: 0.049 local terms energy: -202.733500 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -50.147 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: 307 Temperature: 0.950000 Total energy: -571.247544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247544 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -169.036 Base-Backbone interact. energy: 2.352 local terms energy: -193.248014 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -52.907 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: 307 Temperature: 1.000000 Total energy: -556.856330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856330 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -136.720 Base-Backbone interact. energy: -1.004 local terms energy: -169.945992 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -470.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.428530 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.213 local terms energy: -170.699063 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -22.268 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -518.789719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789719 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -126.955 Base-Backbone interact. energy: -1.611 local terms energy: -165.031765 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -36.583 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -468.752839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.752839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752839 (E_RNA) where: Base-Base interactions energy: -303.051 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.254 local terms energy: -165.447373 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -44.820 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -302.696131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.696131 (E_RNA) where: Base-Base interactions energy: -172.761 where: short stacking energy: -83.355 Base-Backbone interact. energy: -0.672 local terms energy: -129.263358 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -16.943 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -276.019035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.019035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.019035 (E_RNA) where: Base-Base interactions energy: -152.834 where: short stacking energy: -79.925 Base-Backbone interact. energy: -0.947 local terms energy: -122.237981 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -11.005 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -206.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.653426 (E_RNA) where: Base-Base interactions energy: -105.567 where: short stacking energy: -61.837 Base-Backbone interact. energy: -0.711 local terms energy: -100.375740 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: 4.882 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -158.091648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.091648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.091648 (E_RNA) where: Base-Base interactions energy: -59.045 where: short stacking energy: -54.465 Base-Backbone interact. energy: 1.478 local terms energy: -100.524913 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -7.869 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.626794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626794 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.366 local terms energy: -192.718953 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -570.368193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368193 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -151.529 Base-Backbone interact. energy: -1.005 local terms energy: -181.053658 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -554.057319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057319 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.897 local terms energy: -171.615759 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -46.679 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -477.130872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.130872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.130872 (E_RNA) where: Base-Base interactions energy: -306.578 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.234 local terms energy: -170.318179 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.035 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -531.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630828 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -132.185 Base-Backbone interact. energy: -2.357 local terms energy: -174.018940 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -44.247 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -444.239439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.239439 (E_RNA) where: Base-Base interactions energy: -287.256 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.329 local terms energy: -156.654583 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -30.651 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -314.058017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.058017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058017 (E_RNA) where: Base-Base interactions energy: -170.584 where: short stacking energy: -87.421 Base-Backbone interact. energy: -1.363 local terms energy: -142.111314 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -292.246067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.246067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.246067 (E_RNA) where: Base-Base interactions energy: -175.229 where: short stacking energy: -86.540 Base-Backbone interact. energy: -1.315 local terms energy: -115.702283 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -12.314 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -203.432134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.432134 (E_RNA) where: Base-Base interactions energy: -98.514 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.388 local terms energy: -104.530367 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 1.891 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -149.618165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.618165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.618165 (E_RNA) where: Base-Base interactions energy: -53.592 where: short stacking energy: -43.372 Base-Backbone interact. energy: 2.457 local terms energy: -98.483284 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -593.349890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349890 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -168.593 Base-Backbone interact. energy: 2.422 local terms energy: -199.895929 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -52.126 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -579.545657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545657 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.052 local terms energy: -191.646156 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -51.842 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -569.130026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130026 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.744 local terms energy: -182.427457 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -46.461 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: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -543.677038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677038 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -139.582 Base-Backbone interact. energy: 0.524 local terms energy: -177.835611 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -42.280 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -484.295466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.295466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.295466 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -125.258 Base-Backbone interact. energy: -1.626 local terms energy: -184.378932 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -22.128 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -484.781561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781561 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -130.743 Base-Backbone interact. energy: -1.383 local terms energy: -149.801836 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -322.309681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309681 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.322 local terms energy: -152.165669 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -304.784655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.784655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.784655 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.309 local terms energy: -137.739757 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -26.115 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -163.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.539953 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -40.462 Base-Backbone interact. energy: -1.031 local terms energy: -94.784506 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 1.601 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.562691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562691 (E_RNA) where: Base-Base interactions energy: -72.912 where: short stacking energy: -42.689 Base-Backbone interact. energy: -0.842 local terms energy: -107.808582 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -1.719 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -603.094816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094816 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.610 local terms energy: -189.751488 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.933 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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -584.277656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277656 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -148.626 Base-Backbone interact. energy: -1.318 local terms energy: -185.189421 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.768 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -563.500928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500928 (E_RNA) where: Base-Base interactions energy: -385.764 where: short stacking energy: -147.479 Base-Backbone interact. energy: -1.286 local terms energy: -176.451596 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.729 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -531.794330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794330 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -127.219 Base-Backbone interact. energy: -3.840 local terms energy: -171.887637 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -26.087 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -525.396576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.396576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396576 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -142.641 Base-Backbone interact. energy: 0.588 local terms energy: -176.478351 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -441.147446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.147446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.147446 (E_RNA) where: Base-Base interactions energy: -285.185 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.120 local terms energy: -155.842492 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -322.240399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.240399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240399 (E_RNA) where: Base-Base interactions energy: -176.653 where: short stacking energy: -85.002 Base-Backbone interact. energy: 0.859 local terms energy: -146.447267 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -297.971881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.971881 (E_RNA) where: Base-Base interactions energy: -158.149 where: short stacking energy: -82.883 Base-Backbone interact. energy: -0.253 local terms energy: -139.569886 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -177.823799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.823799 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.465 local terms energy: -92.809132 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -12.363 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -155.386162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.386162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.386162 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.697 local terms energy: -103.576695 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: 7.866 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.926409 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -174.248 Base-Backbone interact. energy: 0.126 local terms energy: -198.759246 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -52.599 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -574.413991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413991 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.959 local terms energy: -186.586531 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -48.294 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -567.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310481 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.376 local terms energy: -189.903329 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -524.904119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.904119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.904119 (E_RNA) where: Base-Base interactions energy: -360.195 where: short stacking energy: -127.584 Base-Backbone interact. energy: -1.115 local terms energy: -163.593675 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -489.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.795761 (E_RNA) where: Base-Base interactions energy: -327.741 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.437 local terms energy: -161.617696 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -40.201 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -444.115683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.115683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.115683 (E_RNA) where: Base-Base interactions energy: -286.708 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.388 local terms energy: -157.019221 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.998 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -320.766842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766842 (E_RNA) where: Base-Base interactions energy: -185.635 where: short stacking energy: -83.745 Base-Backbone interact. energy: 0.023 local terms energy: -135.154815 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -295.385871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.385871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385871 (E_RNA) where: Base-Base interactions energy: -153.098 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.656 local terms energy: -141.631755 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -16.442 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -169.233796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.233796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.233796 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.219 local terms energy: -112.218719 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -156.280692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.280692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.280692 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -44.676 Base-Backbone interact. energy: -1.403 local terms energy: -105.603603 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 5.140 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.562067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562067 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -166.057 Base-Backbone interact. energy: 0.326 local terms energy: -197.712107 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -51.891 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -584.172555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172555 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.504 local terms energy: -187.851859 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.845 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -567.714370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.714370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714370 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.563 local terms energy: -188.397481 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -48.585 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: 312 Temperature: 1.050000 Total energy: -538.899543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.899543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.899543 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -143.405 Base-Backbone interact. energy: -2.624 local terms energy: -168.560484 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -491.334782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.334782 (E_RNA) where: Base-Base interactions energy: -330.917 where: short stacking energy: -127.266 Base-Backbone interact. energy: 0.033 local terms energy: -160.450115 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -439.362940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.362940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.362940 (E_RNA) where: Base-Base interactions energy: -280.088 where: short stacking energy: -114.337 Base-Backbone interact. energy: 0.701 local terms energy: -159.975563 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -295.035858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.035858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.035858 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.076 local terms energy: -137.877159 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -11.886 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -288.926618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.926618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926618 (E_RNA) where: Base-Base interactions energy: -156.695 where: short stacking energy: -80.673 Base-Backbone interact. energy: -0.756 local terms energy: -131.475444 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -164.424584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.424584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.424584 (E_RNA) where: Base-Base interactions energy: -68.432 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.086 local terms energy: -95.906158 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -165.711791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.711791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.711791 (E_RNA) where: Base-Base interactions energy: -61.130 where: short stacking energy: -56.749 Base-Backbone interact. energy: -1.141 local terms energy: -103.441413 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -16.262 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.145716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145716 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.276 local terms energy: -194.670967 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.915 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -560.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217624 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.932 local terms energy: -182.168179 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -55.951 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -566.677652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677652 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -161.766 Base-Backbone interact. energy: -1.483 local terms energy: -172.667457 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.365 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -547.317779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317779 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -140.691 Base-Backbone interact. energy: -2.017 local terms energy: -168.509028 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -37.413 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -430.303771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.303771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.303771 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.234 local terms energy: -159.802914 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -434.842559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.842559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.842559 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.417 local terms energy: -166.101205 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -305.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.370960 (E_RNA) where: Base-Base interactions energy: -158.595 where: short stacking energy: -82.253 Base-Backbone interact. energy: 0.605 local terms energy: -147.381182 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -283.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462990 (E_RNA) where: Base-Base interactions energy: -154.794 where: short stacking energy: -81.532 Base-Backbone interact. energy: -2.197 local terms energy: -126.472175 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -170.319797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.319797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.319797 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.478 local terms energy: -117.047607 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -2.282 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -161.962590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.962590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.962590 (E_RNA) where: Base-Base interactions energy: -55.169 where: short stacking energy: -41.600 Base-Backbone interact. energy: -0.507 local terms energy: -106.286375 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: 12.678 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -595.176501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176501 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.449 local terms energy: -187.404335 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -575.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664373 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.487 local terms energy: -186.311565 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.098 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: 314 Temperature: 1.000000 Total energy: -565.293043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293043 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.730 local terms energy: -183.074151 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -518.392611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.392611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392611 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -127.137 Base-Backbone interact. energy: -1.090 local terms energy: -174.879619 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -41.546 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -458.123185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.123185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.123185 (E_RNA) where: Base-Base interactions energy: -304.978 where: short stacking energy: -133.279 Base-Backbone interact. energy: 0.002 local terms energy: -153.146712 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -401.727863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.727863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.727863 (E_RNA) where: Base-Base interactions energy: -237.056 where: short stacking energy: -97.392 Base-Backbone interact. energy: 1.392 local terms energy: -166.063301 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -304.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.450108 (E_RNA) where: Base-Base interactions energy: -167.575 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.705 local terms energy: -136.170579 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.381 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: 314 Temperature: 1.250000 Total energy: -294.853444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.853444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.853444 (E_RNA) where: Base-Base interactions energy: -171.904 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.658 local terms energy: -122.291530 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -165.240437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.240437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.240437 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -41.258 Base-Backbone interact. energy: 3.672 local terms energy: -95.813231 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: 11.896 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -154.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.156730 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -53.034 Base-Backbone interact. energy: 0.560 local terms energy: -102.022020 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: 1.669 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -589.615894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615894 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -158.739 Base-Backbone interact. energy: 0.391 local terms energy: -196.687256 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -570.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225338 (E_RNA) where: Base-Base interactions energy: -389.856 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.439 local terms energy: -179.929840 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -569.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468752 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.309 local terms energy: -190.048144 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -526.319182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.319182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319182 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -131.626 Base-Backbone interact. energy: -1.786 local terms energy: -155.554229 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -460.280891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.280891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.280891 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.664 local terms energy: -160.763279 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -37.950 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -389.797699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797699 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.337 local terms energy: -149.683453 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -24.699 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -305.284432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.284432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.284432 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.028 local terms energy: -116.094308 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -10.739 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -286.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.914174 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -82.168 Base-Backbone interact. energy: -1.502 local terms energy: -128.082472 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -15.441 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -158.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.337953 (E_RNA) where: Base-Base interactions energy: -51.142 where: short stacking energy: -51.142 Base-Backbone interact. energy: 3.478 local terms energy: -110.673781 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -174.486068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.486068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.486068 (E_RNA) where: Base-Base interactions energy: -63.411 where: short stacking energy: -42.352 Base-Backbone interact. energy: -1.781 local terms energy: -109.294183 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: 8.262 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -578.684315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684315 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -153.940 Base-Backbone interact. energy: -1.924 local terms energy: -187.159336 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -48.087 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -585.322175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322175 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.373 local terms energy: -184.159560 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -569.262939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262939 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.552 local terms energy: -186.177688 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.801 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -508.780535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.780535 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -126.979 Base-Backbone interact. energy: -2.591 local terms energy: -146.373498 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -464.681080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681080 (E_RNA) where: Base-Base interactions energy: -308.003 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.565 local terms energy: -156.112421 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -432.512085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.512085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.512085 (E_RNA) where: Base-Base interactions energy: -283.431 where: short stacking energy: -120.575 Base-Backbone interact. energy: -1.391 local terms energy: -147.690237 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -29.135 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -286.678375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678375 (E_RNA) where: Base-Base interactions energy: -160.350 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.028 local terms energy: -126.356275 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -277.464203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.464203 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -69.091 Base-Backbone interact. energy: 1.488 local terms energy: -130.763170 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -155.747556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.747556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.747556 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -27.081 Base-Backbone interact. energy: -1.397 local terms energy: -100.211389 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: 6.535 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: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -165.001466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.001466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.001466 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -37.663 Base-Backbone interact. energy: 0.329 local terms energy: -108.682498 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -1.163 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -594.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389177 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.389 local terms energy: -187.012594 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -52.924 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -573.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141282 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.625 local terms energy: -186.899105 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.490 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -556.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148354 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -144.198 Base-Backbone interact. energy: 0.442 local terms energy: -184.227768 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -19.408 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -545.343538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.343538 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -140.184 Base-Backbone interact. energy: -1.974 local terms energy: -170.340818 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -464.619707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.619707 (E_RNA) where: Base-Base interactions energy: -310.579 where: short stacking energy: -132.585 Base-Backbone interact. energy: -1.195 local terms energy: -152.845766 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -33.144 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -429.068590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.068590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.068590 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.404 local terms energy: -159.269499 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -31.878 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -314.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.328456 (E_RNA) where: Base-Base interactions energy: -180.293 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.522 local terms energy: -133.512675 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -20.889 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -297.857886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.857886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.857886 (E_RNA) where: Base-Base interactions energy: -169.274 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.571 local terms energy: -128.012290 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -172.968331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.968331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.968331 (E_RNA) where: Base-Base interactions energy: -64.061 where: short stacking energy: -45.541 Base-Backbone interact. energy: -0.688 local terms energy: -108.219310 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: 2.878 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -155.433821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.433821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.433821 (E_RNA) where: Base-Base interactions energy: -45.730 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.479 local terms energy: -109.224482 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -585.872479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.872479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872479 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -152.704 Base-Backbone interact. energy: -1.775 local terms energy: -198.868907 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -582.843808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.843808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843808 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.174 local terms energy: -193.132107 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -566.357733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357733 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.710 local terms energy: -171.788618 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -46.360 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -530.013240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013240 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.545 local terms energy: -149.886157 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -469.846566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846566 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -130.382 Base-Backbone interact. energy: 0.888 local terms energy: -168.399632 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -457.800865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.800865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.800865 (E_RNA) where: Base-Base interactions energy: -291.892 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.711 local terms energy: -165.198392 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -31.128 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -312.810714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.810714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.810714 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -83.851 Base-Backbone interact. energy: 0.600 local terms energy: -150.087789 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -275.748400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.748400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.748400 (E_RNA) where: Base-Base interactions energy: -152.696 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.360 local terms energy: -122.692777 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -164.726182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.726182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.726182 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.450 local terms energy: -94.820161 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: 5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -159.711342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.711342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.711342 (E_RNA) where: Base-Base interactions energy: -63.457 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.713 local terms energy: -95.541009 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -587.267625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.267625 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -151.292 Base-Backbone interact. energy: 0.464 local terms energy: -201.918749 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -49.609 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.655776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.655776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655776 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -166.611 Base-Backbone interact. energy: -1.034 local terms energy: -203.118420 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -574.678802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678802 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.508 local terms energy: -187.317460 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -498.329913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.329913 (E_RNA) where: Base-Base interactions energy: -353.097 where: short stacking energy: -121.824 Base-Backbone interact. energy: -1.172 local terms energy: -144.061104 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -466.258342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.258342 (E_RNA) where: Base-Base interactions energy: -298.391 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.786 local terms energy: -167.081002 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -452.036226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.036226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036226 (E_RNA) where: Base-Base interactions energy: -281.117 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.780 local terms energy: -170.139268 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -306.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267952 (E_RNA) where: Base-Base interactions energy: -161.368 where: short stacking energy: -84.438 Base-Backbone interact. energy: -1.308 local terms energy: -143.592086 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -18.459 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -282.444260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.444260 (E_RNA) where: Base-Base interactions energy: -157.238 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.451 local terms energy: -124.755350 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -152.044786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.044786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.044786 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -38.922 Base-Backbone interact. energy: 0.906 local terms energy: -102.555496 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -145.180040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.180040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.180040 (E_RNA) where: Base-Base interactions energy: -55.487 where: short stacking energy: -46.998 Base-Backbone interact. energy: -1.542 local terms energy: -88.151107 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -586.197362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197362 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.380 local terms energy: -191.532822 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -51.798 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -572.456888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456888 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.759 local terms energy: -174.359114 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -34.719 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: 320 Temperature: 1.000000 Total energy: -576.451382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451382 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.499 local terms energy: -187.311270 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -53.959 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -494.508320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.508320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508320 (E_RNA) where: Base-Base interactions energy: -324.637 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.730 local terms energy: -169.141753 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -471.640332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.640332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.640332 (E_RNA) where: Base-Base interactions energy: -321.118 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.984 local terms energy: -149.538321 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.432 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -445.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.247359 (E_RNA) where: Base-Base interactions energy: -276.408 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.393 local terms energy: -168.446214 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.633 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: 320 Temperature: 1.200000 Total energy: -302.730051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.730051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730051 (E_RNA) where: Base-Base interactions energy: -177.559 where: short stacking energy: -87.600 Base-Backbone interact. energy: 1.217 local terms energy: -126.388072 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -18.245 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -292.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.306916 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.886 local terms energy: -130.498398 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -14.028 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -154.381749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.381749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.381749 (E_RNA) where: Base-Base interactions energy: -46.447 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.034 local terms energy: -107.900919 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 4.962 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -152.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.222820 (E_RNA) where: Base-Base interactions energy: -38.831 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.882 local terms energy: -112.509890 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: 2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -577.557131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557131 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -149.698 Base-Backbone interact. energy: -1.327 local terms energy: -186.147637 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079170 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -167.315 Base-Backbone interact. energy: -1.062 local terms energy: -189.755455 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.305 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -558.799599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799599 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.599 local terms energy: -183.092190 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -48.616 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -504.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777787 (E_RNA) where: Base-Base interactions energy: -336.618 where: short stacking energy: -153.186 Base-Backbone interact. energy: -1.676 local terms energy: -166.483613 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -463.627930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.627930 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.248 local terms energy: -166.269689 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -450.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.844619 (E_RNA) where: Base-Base interactions energy: -288.056 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.202 local terms energy: -162.586441 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -40.668 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -312.071265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.071265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.071265 (E_RNA) where: Base-Base interactions energy: -167.767 where: short stacking energy: -81.724 Base-Backbone interact. energy: -1.166 local terms energy: -143.137928 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -10.442 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -289.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028972 (E_RNA) where: Base-Base interactions energy: -172.339 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.044 local terms energy: -116.646258 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -161.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.809811 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -51.523 Base-Backbone interact. energy: -1.165 local terms energy: -103.235444 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -12.475 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -145.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.738413 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -27.824 Base-Backbone interact. energy: 1.737 local terms energy: -106.229660 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 5.698 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -601.988089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988089 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.394 local terms energy: -196.481568 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -566.613856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613856 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -146.639 Base-Backbone interact. energy: -1.471 local terms energy: -188.835868 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -45.249 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -511.298763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298763 (E_RNA) where: Base-Base interactions energy: -326.720 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.110 local terms energy: -184.468671 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.387 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -535.666650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666650 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -140.582 Base-Backbone interact. energy: 3.235 local terms energy: -185.050140 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -457.119547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.119547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.119547 (E_RNA) where: Base-Base interactions energy: -285.209 where: short stacking energy: -122.503 Base-Backbone interact. energy: 1.451 local terms energy: -173.361477 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.741 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: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -415.320265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.320265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.320265 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -108.776 Base-Backbone interact. energy: -1.413 local terms energy: -143.863626 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -29.791 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -283.547132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.547132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.547132 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -76.351 Base-Backbone interact. energy: 1.813 local terms energy: -115.437057 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -294.129187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.129187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129187 (E_RNA) where: Base-Base interactions energy: -152.260 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.593 local terms energy: -141.276904 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -15.975 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -162.493500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.493500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493500 (E_RNA) where: Base-Base interactions energy: -55.186 where: short stacking energy: -48.182 Base-Backbone interact. energy: 0.503 local terms energy: -107.810491 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -159.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.859476 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.523 local terms energy: -103.610384 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.269078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.269078 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -164.488 Base-Backbone interact. energy: 0.387 local terms energy: -195.970910 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -54.755 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -576.850381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850381 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.947 local terms energy: -179.046774 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -487.666522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666522 (E_RNA) where: Base-Base interactions energy: -309.559 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.085 local terms energy: -178.022479 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.201 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -529.248011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248011 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -131.028 Base-Backbone interact. energy: -2.448 local terms energy: -175.538476 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -36.990 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -472.601915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601915 (E_RNA) where: Base-Base interactions energy: -305.669 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.012 local terms energy: -166.921064 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -27.318 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -416.650996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.650996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.650996 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -103.118 Base-Backbone interact. energy: -2.308 local terms energy: -153.464080 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -23.578 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -295.531901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531901 (E_RNA) where: Base-Base interactions energy: -173.235 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.530 local terms energy: -121.766294 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -15.015 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -293.598315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.598315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.598315 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -82.094 Base-Backbone interact. energy: 2.544 local terms energy: -133.153033 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -177.603307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.603307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.603307 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -58.238 Base-Backbone interact. energy: 0.950 local terms energy: -119.101797 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -156.321054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.321054 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.426 local terms energy: -84.183466 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 7.089 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.075873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075873 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.230 local terms energy: -204.674692 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -27.214 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -576.984927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984927 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -161.545 Base-Backbone interact. energy: -1.688 local terms energy: -187.522569 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -49.132 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -565.790884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790884 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -153.831 Base-Backbone interact. energy: -1.229 local terms energy: -193.232082 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -496.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174310 (E_RNA) where: Base-Base interactions energy: -314.565 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.019 local terms energy: -181.590036 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.849 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -485.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.919380 (E_RNA) where: Base-Base interactions energy: -304.972 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.782 local terms energy: -180.165378 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -401.807414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.807414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.807414 (E_RNA) where: Base-Base interactions energy: -249.500 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.506 local terms energy: -151.801100 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -310.256067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256067 (E_RNA) where: Base-Base interactions energy: -169.687 where: short stacking energy: -80.860 Base-Backbone interact. energy: 0.249 local terms energy: -140.817566 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -286.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642855 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -76.805 Base-Backbone interact. energy: 0.540 local terms energy: -124.414295 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -153.335823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.335823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.335823 (E_RNA) where: Base-Base interactions energy: -50.734 where: short stacking energy: -48.196 Base-Backbone interact. energy: -1.489 local terms energy: -101.113537 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -161.433668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.433668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.433668 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.776 local terms energy: -92.198709 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -607.450321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450321 (E_RNA) where: Base-Base interactions energy: -410.245 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.467 local terms energy: -196.738305 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -50.569 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -582.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387839 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -145.960 Base-Backbone interact. energy: -1.095 local terms energy: -188.847987 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -47.345 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -563.193785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.193785 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.851 local terms energy: -180.727655 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -487.905041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905041 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.103 local terms energy: -172.925021 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.280 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -458.531115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.531115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.531115 (E_RNA) where: Base-Base interactions energy: -295.590 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.316 local terms energy: -162.625946 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -41.543 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -403.005249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.005249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.005249 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.138 local terms energy: -171.454256 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -319.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.511459 (E_RNA) where: Base-Base interactions energy: -173.072 where: short stacking energy: -86.578 Base-Backbone interact. energy: 0.271 local terms energy: -146.710964 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -22.630 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -283.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.920422 (E_RNA) where: Base-Base interactions energy: -148.997 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.381 local terms energy: -134.542991 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -163.346231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.346231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.346231 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -42.282 Base-Backbone interact. energy: -2.981 local terms energy: -110.899816 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -173.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.761212 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -45.178 Base-Backbone interact. energy: 1.024 local terms energy: -94.808185 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -607.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.809829 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.869 local terms energy: -200.253522 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -572.359180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359180 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -154.955 Base-Backbone interact. energy: -2.101 local terms energy: -170.755650 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.394 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: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -557.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914873 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.198 local terms energy: -186.898274 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -485.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.999772 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.157 local terms energy: -169.067491 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -471.371227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.371227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371227 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.448 local terms energy: -177.566031 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -421.300113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.300113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.300113 (E_RNA) where: Base-Base interactions energy: -275.181 where: short stacking energy: -107.477 Base-Backbone interact. energy: 0.416 local terms energy: -146.535354 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -22.925 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -304.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.070266 (E_RNA) where: Base-Base interactions energy: -159.383 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.699 local terms energy: -143.989049 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -11.966 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -298.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711288 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -85.920 Base-Backbone interact. energy: -2.562 local terms energy: -126.388112 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -13.623 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -176.400880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.400880 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.234 local terms energy: -112.396446 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -7.446 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -150.298766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298766 (E_RNA) where: Base-Base interactions energy: -45.378 where: short stacking energy: -44.147 Base-Backbone interact. energy: 0.552 local terms energy: -105.473143 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: 9.140 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645106 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.304 local terms energy: -198.364601 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -574.662708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662708 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -157.392 Base-Backbone interact. energy: -2.360 local terms energy: -182.954819 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -24.329 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -547.040995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040995 (E_RNA) where: Base-Base interactions energy: -365.522 where: short stacking energy: -146.526 Base-Backbone interact. energy: 1.070 local terms energy: -182.588798 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -42.636 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -500.371175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371175 (E_RNA) where: Base-Base interactions energy: -325.075 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.076 local terms energy: -175.220940 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -42.627 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -493.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959459 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.122 local terms energy: -169.753768 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -20.249 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -414.551916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551916 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -109.173 Base-Backbone interact. energy: 0.476 local terms energy: -142.155625 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -300.307417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.307417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.307417 (E_RNA) where: Base-Base interactions energy: -164.949 where: short stacking energy: -87.015 Base-Backbone interact. energy: -1.643 local terms energy: -133.714633 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -278.331076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.331076 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -69.327 Base-Backbone interact. energy: 2.762 local terms energy: -131.117940 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -161.123546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.123546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.123546 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -49.306 Base-Backbone interact. energy: -2.986 local terms energy: -95.607108 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -144.252442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.252442 (E_RNA) where: Base-Base interactions energy: -47.150 where: short stacking energy: -27.872 Base-Backbone interact. energy: 0.351 local terms energy: -97.453038 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: 11.622 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.085811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085811 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -157.271 Base-Backbone interact. energy: 1.906 local terms energy: -185.480339 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.636 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: 328 Temperature: 0.950000 Total energy: -581.480680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480680 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.242 local terms energy: -193.626740 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -46.098 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -556.086364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086364 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -153.045 Base-Backbone interact. energy: -1.310 local terms energy: -195.869274 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -32.052 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -474.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448263 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -119.939 Base-Backbone interact. energy: 0.686 local terms energy: -174.341315 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -480.469248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.469248 (E_RNA) where: Base-Base interactions energy: -323.512 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.492 local terms energy: -156.465016 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -32.823 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -441.550324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.550324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.550324 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.438 local terms energy: -157.633601 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.256 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -319.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.243142 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -86.079 Base-Backbone interact. energy: 1.734 local terms energy: -146.917480 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -279.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.393372 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.556 local terms energy: -129.419257 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -169.739461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.739461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.739461 (E_RNA) where: Base-Base interactions energy: -58.800 where: short stacking energy: -44.333 Base-Backbone interact. energy: -1.436 local terms energy: -109.503770 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -158.943381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.943381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.943381 (E_RNA) where: Base-Base interactions energy: -61.969 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.917 local terms energy: -96.057580 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.063647 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.482 local terms energy: -196.749808 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246397 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -162.989 Base-Backbone interact. energy: 0.020 local terms energy: -186.797809 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.471 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -558.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416141 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.647 local terms energy: -178.964916 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.872 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -496.486094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.486094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486094 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -142.680 Base-Backbone interact. energy: 0.842 local terms energy: -166.312278 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -485.798609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.798609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798609 (E_RNA) where: Base-Base interactions energy: -315.348 where: short stacking energy: -140.417 Base-Backbone interact. energy: 0.639 local terms energy: -171.090174 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -433.742555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.742555 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -121.699 Base-Backbone interact. energy: -2.619 local terms energy: -150.650926 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -31.556 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -304.514491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.514491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.514491 (E_RNA) where: Base-Base interactions energy: -166.151 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.403 local terms energy: -137.960100 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -299.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.332182 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -81.039 Base-Backbone interact. energy: -0.351 local terms energy: -130.471820 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -169.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.223763 (E_RNA) where: Base-Base interactions energy: -79.016 where: short stacking energy: -42.782 Base-Backbone interact. energy: -0.622 local terms energy: -89.586195 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 12.025 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -166.267695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.267695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.267695 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -30.639 Base-Backbone interact. energy: -1.025 local terms energy: -120.358747 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -612.888487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.888487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888487 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.870 local terms energy: -201.157124 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -580.357175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357175 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -161.991 Base-Backbone interact. energy: 1.933 local terms energy: -195.463415 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -566.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888066 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.487 local terms energy: -180.113166 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.369 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -500.945663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.945663 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -143.869 Base-Backbone interact. energy: 0.380 local terms energy: -172.089446 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -469.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.241888 (E_RNA) where: Base-Base interactions energy: -294.079 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.089 local terms energy: -175.251885 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -449.075479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.075479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.075479 (E_RNA) where: Base-Base interactions energy: -304.686 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.381 local terms energy: -144.008630 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -33.414 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -309.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.293347 (E_RNA) where: Base-Base interactions energy: -178.952 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.422 local terms energy: -128.918822 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -289.874012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.874012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874012 (E_RNA) where: Base-Base interactions energy: -158.579 where: short stacking energy: -69.623 Base-Backbone interact. energy: -1.913 local terms energy: -129.382358 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -164.921540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.921540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.921540 (E_RNA) where: Base-Base interactions energy: -51.344 where: short stacking energy: -36.056 Base-Backbone interact. energy: -0.626 local terms energy: -112.951638 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -153.089964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.089964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.089964 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -44.988 Base-Backbone interact. energy: 0.257 local terms energy: -93.190921 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 6.244 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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -590.525341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525341 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -155.512 Base-Backbone interact. energy: -1.270 local terms energy: -190.941206 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -584.249754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249754 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.348 local terms energy: -198.404541 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -567.097557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097557 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.457 local terms energy: -191.235658 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -515.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.737245 (E_RNA) where: Base-Base interactions energy: -328.391 where: short stacking energy: -146.771 Base-Backbone interact. energy: 2.159 local terms energy: -189.505275 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -29.789 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -471.583284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583284 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.830 local terms energy: -170.019094 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -37.717 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -456.237265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.237265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237265 (E_RNA) where: Base-Base interactions energy: -287.443 where: short stacking energy: -116.447 Base-Backbone interact. energy: -1.610 local terms energy: -167.183507 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -312.832244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.832244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.832244 (E_RNA) where: Base-Base interactions energy: -170.746 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.863 local terms energy: -141.223435 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -290.524705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.524705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.524705 (E_RNA) where: Base-Base interactions energy: -173.793 where: short stacking energy: -71.932 Base-Backbone interact. energy: -0.558 local terms energy: -116.174135 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -155.093503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.093503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.093503 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.569 local terms energy: -97.207354 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: 11.838 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -151.763544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.763544 (E_RNA) where: Base-Base interactions energy: -55.684 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.832 local terms energy: -95.248081 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: 8.525 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.541677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541677 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.381 local terms energy: -193.511926 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -54.687 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -582.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922234 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.293 local terms energy: -199.786985 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -24.742 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -561.685487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685487 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.229 local terms energy: -182.059997 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.628 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -487.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810993 (E_RNA) where: Base-Base interactions energy: -319.071 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.495 local terms energy: -168.245544 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -448.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.970532 (E_RNA) where: Base-Base interactions energy: -290.317 where: short stacking energy: -122.070 Base-Backbone interact. energy: 0.291 local terms energy: -158.945194 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.382 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: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -460.630854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.630854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.630854 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -131.587 Base-Backbone interact. energy: -1.109 local terms energy: -159.808710 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.611 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -284.038607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.038607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038607 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -84.690 Base-Backbone interact. energy: 2.953 local terms energy: -123.505381 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -280.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.266302 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -80.508 Base-Backbone interact. energy: -1.161 local terms energy: -125.834431 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -7.439 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -212.545984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545984 (E_RNA) where: Base-Base interactions energy: -96.525 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.708 local terms energy: -115.312863 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -144.050554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.050554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.050554 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.017 local terms energy: -99.560496 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 8.528 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -580.373168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373168 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -150.501 Base-Backbone interact. energy: 1.444 local terms energy: -194.749240 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -584.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510938 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.699 local terms energy: -196.599626 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -49.511 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -580.953507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953507 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -159.578 Base-Backbone interact. energy: 0.586 local terms energy: -180.250709 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.775 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -457.604584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.604584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.604584 (E_RNA) where: Base-Base interactions energy: -294.290 where: short stacking energy: -123.767 Base-Backbone interact. energy: -1.148 local terms energy: -162.166564 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -466.631960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.631960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.631960 (E_RNA) where: Base-Base interactions energy: -307.063 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.274 local terms energy: -159.295419 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -457.247122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.247122 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.152 local terms energy: -154.638010 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -32.013 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -292.656874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.656874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.656874 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -69.927 Base-Backbone interact. energy: -1.393 local terms energy: -140.868913 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.147 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -281.098012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.098012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.098012 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.703 local terms energy: -117.743331 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -18.132 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -191.240743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.240743 (E_RNA) where: Base-Base interactions energy: -70.184 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.327 local terms energy: -120.730143 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -151.869951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.869951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.869951 (E_RNA) where: Base-Base interactions energy: -41.877 where: short stacking energy: -35.211 Base-Backbone interact. energy: -0.922 local terms energy: -109.071039 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -599.065829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065829 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -161.610 Base-Backbone interact. energy: -1.100 local terms energy: -198.858975 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -31.837 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -557.245930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245930 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -158.794 Base-Backbone interact. energy: -2.414 local terms energy: -190.412209 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.053 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -554.402954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402954 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -149.856 Base-Backbone interact. energy: 2.692 local terms energy: -180.558506 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -488.015052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.015052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015052 (E_RNA) where: Base-Base interactions energy: -325.587 where: short stacking energy: -143.616 Base-Backbone interact. energy: -2.403 local terms energy: -160.025170 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -470.906432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906432 (E_RNA) where: Base-Base interactions energy: -299.635 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.027 local terms energy: -171.244115 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -450.765174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.765174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.765174 (E_RNA) where: Base-Base interactions energy: -279.841 where: short stacking energy: -121.845 Base-Backbone interact. energy: -1.479 local terms energy: -169.444923 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -41.153 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: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -287.784895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784895 (E_RNA) where: Base-Base interactions energy: -171.999 where: short stacking energy: -76.148 Base-Backbone interact. energy: 0.524 local terms energy: -116.309362 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -282.652230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.652230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.652230 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.203 local terms energy: -131.837313 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -16.054 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -168.109193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.109193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.109193 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -57.586 Base-Backbone interact. energy: -0.193 local terms energy: -105.694284 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -1.446 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -163.514346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.514346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.514346 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -43.532 Base-Backbone interact. energy: 0.181 local terms energy: -107.679314 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -596.807806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807806 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.358 local terms energy: -196.471074 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -559.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007797 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -151.854 Base-Backbone interact. energy: -1.092 local terms energy: -189.399813 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -551.475573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.475573 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -147.547 Base-Backbone interact. energy: -1.061 local terms energy: -174.629446 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -503.355500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.355500 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -134.447 Base-Backbone interact. energy: 1.613 local terms energy: -170.938823 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -444.274156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.274156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.274156 (E_RNA) where: Base-Base interactions energy: -276.457 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.171 local terms energy: -167.645689 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -30.983 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -448.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116270 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.262 local terms energy: -167.241693 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -302.936041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.936041 (E_RNA) where: Base-Base interactions energy: -164.280 where: short stacking energy: -94.680 Base-Backbone interact. energy: 0.040 local terms energy: -138.695945 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -26.352 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: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -187.020760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.020760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.020760 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -49.128 Base-Backbone interact. energy: 0.448 local terms energy: -108.525076 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -284.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602170 (E_RNA) where: Base-Base interactions energy: -165.311 where: short stacking energy: -76.097 Base-Backbone interact. energy: 1.075 local terms energy: -120.365485 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -147.159968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159968 (E_RNA) where: Base-Base interactions energy: -48.845 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.453 local terms energy: -97.861446 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -2.466 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -577.515622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515622 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.705 local terms energy: -194.563274 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -53.416 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -589.557937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557937 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -161.261 Base-Backbone interact. energy: 0.388 local terms energy: -189.061269 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -546.780394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780394 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.665 local terms energy: -172.364176 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -505.731610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731610 (E_RNA) where: Base-Base interactions energy: -351.388 where: short stacking energy: -149.563 Base-Backbone interact. energy: 2.242 local terms energy: -156.585536 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -42.194 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: 336 Temperature: 1.100000 Total energy: -478.423126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.423126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423126 (E_RNA) where: Base-Base interactions energy: -310.938 where: short stacking energy: -129.549 Base-Backbone interact. energy: 0.275 local terms energy: -167.760207 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -31.719 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -429.521480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.521480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521480 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.132 local terms energy: -145.349552 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -33.788 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -293.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.945984 (E_RNA) where: Base-Base interactions energy: -156.747 where: short stacking energy: -76.381 Base-Backbone interact. energy: -0.163 local terms energy: -137.035625 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -209.304351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.304351 (E_RNA) where: Base-Base interactions energy: -94.340 where: short stacking energy: -59.144 Base-Backbone interact. energy: 0.963 local terms energy: -115.927103 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -3.416 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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -282.489164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.489164 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.528 local terms energy: -127.939371 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -169.685453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.685453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.685453 (E_RNA) where: Base-Base interactions energy: -59.251 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.806 local terms energy: -109.628606 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -9.312 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118181 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.172 local terms energy: -191.052477 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -51.823 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -571.248920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248920 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.372 local terms energy: -181.685380 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -41.146 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -561.287840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287840 (E_RNA) where: Base-Base interactions energy: -371.282 where: short stacking energy: -153.808 Base-Backbone interact. energy: 0.719 local terms energy: -190.724604 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -44.342 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -491.115653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.115653 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.724 local terms energy: -167.181803 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -34.724 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -460.753575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.753575 (E_RNA) where: Base-Base interactions energy: -295.666 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.445 local terms energy: -164.642257 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.028 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -448.961262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961262 (E_RNA) where: Base-Base interactions energy: -283.342 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.201 local terms energy: -165.417373 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.143 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -298.797401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.797401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797401 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -89.156 Base-Backbone interact. energy: -1.173 local terms energy: -132.032621 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -14.128 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -299.007520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.007520 (E_RNA) where: Base-Base interactions energy: -158.286 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.488 local terms energy: -140.234313 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -194.254417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.254417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.254417 (E_RNA) where: Base-Base interactions energy: -81.375 where: short stacking energy: -47.143 Base-Backbone interact. energy: -1.522 local terms energy: -111.357044 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -170.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.030226 (E_RNA) where: Base-Base interactions energy: -60.841 where: short stacking energy: -55.794 Base-Backbone interact. energy: 1.082 local terms energy: -110.271304 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -22.038 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -594.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744221 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -156.201 Base-Backbone interact. energy: -1.709 local terms energy: -192.093142 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -573.055112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055112 (E_RNA) where: Base-Base interactions energy: -396.686 where: short stacking energy: -145.834 Base-Backbone interact. energy: -1.018 local terms energy: -175.351127 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -566.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283218 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -149.938 Base-Backbone interact. energy: 1.590 local terms energy: -172.895080 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.470 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -497.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.506882 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.754 local terms energy: -167.270642 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -34.019 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -489.989530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.989530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989530 (E_RNA) where: Base-Base interactions energy: -321.484 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.231 local terms energy: -168.274725 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -455.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.175978 (E_RNA) where: Base-Base interactions energy: -297.616 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.248 local terms energy: -157.312711 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -37.560 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -304.766473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766473 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.460 local terms energy: -134.165447 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -16.679 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -284.030131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.030131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.030131 (E_RNA) where: Base-Base interactions energy: -153.710 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.603 local terms energy: -129.717720 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -205.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360724 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.948 local terms energy: -108.266751 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -13.649 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -157.505252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.505252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.505252 (E_RNA) where: Base-Base interactions energy: -45.490 where: short stacking energy: -38.214 Base-Backbone interact. energy: -2.385 local terms energy: -109.630419 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -595.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850736 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.542 local terms energy: -184.412294 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.228 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -580.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283334 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.910 local terms energy: -183.162304 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -559.334471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334471 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -149.387 Base-Backbone interact. energy: 0.581 local terms energy: -184.719429 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.159 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -489.451322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.451322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451322 (E_RNA) where: Base-Base interactions energy: -312.041 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.426 local terms energy: -176.984378 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -32.209 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -456.143131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.143131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143131 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -124.276 Base-Backbone interact. energy: 0.145 local terms energy: -161.520330 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -481.165950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165950 (E_RNA) where: Base-Base interactions energy: -319.632 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.122 local terms energy: -161.412488 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -34.377 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -304.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673048 (E_RNA) where: Base-Base interactions energy: -164.386 where: short stacking energy: -73.694 Base-Backbone interact. energy: -1.708 local terms energy: -138.578449 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -284.423436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.423436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423436 (E_RNA) where: Base-Base interactions energy: -159.546 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.303 local terms energy: -124.573999 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -17.564 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -172.333928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.333928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.333928 (E_RNA) where: Base-Base interactions energy: -57.813 where: short stacking energy: -49.089 Base-Backbone interact. energy: -0.204 local terms energy: -114.316216 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.254 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: 339 Temperature: 1.350000 Total energy: -161.290739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.290739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.290739 (E_RNA) where: Base-Base interactions energy: -51.767 where: short stacking energy: -31.260 Base-Backbone interact. energy: -1.224 local terms energy: -108.299117 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: 9.787 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.415105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.415105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.415105 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -154.923 Base-Backbone interact. energy: 0.219 local terms energy: -190.357331 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -583.123857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.123857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123857 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.246 local terms energy: -192.783571 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -583.533588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.533588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533588 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.567 local terms energy: -183.419489 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -483.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887660 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -137.585 Base-Backbone interact. energy: 1.292 local terms energy: -168.895334 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -469.401003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.401003 (E_RNA) where: Base-Base interactions energy: -295.796 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.297 local terms energy: -173.307906 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -40.714 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -444.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.123620 (E_RNA) where: Base-Base interactions energy: -297.107 where: short stacking energy: -116.070 Base-Backbone interact. energy: 1.016 local terms energy: -148.033025 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -27.763 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -308.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.501946 (E_RNA) where: Base-Base interactions energy: -169.741 where: short stacking energy: -91.535 Base-Backbone interact. energy: -0.654 local terms energy: -138.107344 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -15.758 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -290.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.006933 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.493 local terms energy: -126.829437 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -16.804 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -176.243132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.243132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.243132 (E_RNA) where: Base-Base interactions energy: -64.683 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.756 local terms energy: -110.804513 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: 4.641 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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -170.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989783 (E_RNA) where: Base-Base interactions energy: -60.497 where: short stacking energy: -54.209 Base-Backbone interact. energy: 2.882 local terms energy: -113.374464 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 3.136 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -595.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850945 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -167.998 Base-Backbone interact. energy: 1.392 local terms energy: -185.707877 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -594.920350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920350 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -173.330 Base-Backbone interact. energy: 1.814 local terms energy: -191.264866 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -557.649402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649402 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.571 local terms energy: -182.232457 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -43.660 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -496.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.505849 (E_RNA) where: Base-Base interactions energy: -319.445 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.785 local terms energy: -176.275732 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -464.679747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679747 (E_RNA) where: Base-Base interactions energy: -298.098 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.149 local terms energy: -166.433077 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -418.147754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.147754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.147754 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -97.844 Base-Backbone interact. energy: 1.526 local terms energy: -156.540610 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -305.802089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802089 (E_RNA) where: Base-Base interactions energy: -174.065 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.166 local terms energy: -131.571598 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -16.866 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: 341 Temperature: 1.250000 Total energy: -296.534756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.534756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.534756 (E_RNA) where: Base-Base interactions energy: -167.437 where: short stacking energy: -82.318 Base-Backbone interact. energy: -2.140 local terms energy: -126.958383 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -11.170 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -159.117169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.117169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.117169 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -38.371 Base-Backbone interact. energy: -0.810 local terms energy: -102.987276 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -13.324 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -150.427868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.427868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.427868 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -45.718 Base-Backbone interact. energy: -0.960 local terms energy: -101.973267 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -4.473 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.713739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713739 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -158.426 Base-Backbone interact. energy: 2.676 local terms energy: -199.962393 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -46.471 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968420 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.714 local terms energy: -185.360888 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -506.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175047 (E_RNA) where: Base-Base interactions energy: -331.255 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.134 local terms energy: -174.786007 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -556.019015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.019015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019015 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -149.455 Base-Backbone interact. energy: 0.080 local terms energy: -172.662707 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -506.224975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.224975 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.251 local terms energy: -177.025276 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -42.043 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -414.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349570 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -115.998 Base-Backbone interact. energy: 1.272 local terms energy: -147.038464 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -25.427 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -305.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.624943 (E_RNA) where: Base-Base interactions energy: -172.544 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.396 local terms energy: -132.685072 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -290.748227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.748227 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.714 local terms energy: -127.975987 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -22.078 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -175.727121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.727121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.727121 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -58.376 Base-Backbone interact. energy: 0.570 local terms energy: -116.346358 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -147.036657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.036657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.036657 (E_RNA) where: Base-Base interactions energy: -42.573 where: short stacking energy: -36.812 Base-Backbone interact. energy: -0.695 local terms energy: -103.768717 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: 9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -606.741876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.741876 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -167.578 Base-Backbone interact. energy: 0.028 local terms energy: -196.596477 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -53.854 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.457441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457441 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.103 local terms energy: -189.594384 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -501.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740624 (E_RNA) where: Base-Base interactions energy: -317.540 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.346 local terms energy: -183.854813 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -553.780113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780113 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -144.006 Base-Backbone interact. energy: -1.000 local terms energy: -167.613130 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.736 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -488.273917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.273917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273917 (E_RNA) where: Base-Base interactions energy: -315.868 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.445 local terms energy: -171.961067 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -434.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572602 (E_RNA) where: Base-Base interactions energy: -282.903 where: short stacking energy: -112.344 Base-Backbone interact. energy: -1.293 local terms energy: -150.376375 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.547 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -299.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700430 (E_RNA) where: Base-Base interactions energy: -166.232 where: short stacking energy: -96.318 Base-Backbone interact. energy: -1.453 local terms energy: -132.015304 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -283.295725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.295725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.295725 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.613 local terms energy: -119.436758 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -149.002918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.002918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.002918 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.776 local terms energy: -94.344515 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -179.552879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.552879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.552879 (E_RNA) where: Base-Base interactions energy: -75.800 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.155 local terms energy: -103.597718 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -605.436753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436753 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -166.728 Base-Backbone interact. energy: 0.528 local terms energy: -201.416823 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -48.231 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -575.667209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667209 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.467 local terms energy: -192.010148 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.578 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -577.244589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244589 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.481 local terms energy: -183.635215 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -477.900901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.900901 (E_RNA) where: Base-Base interactions energy: -305.231 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.221 local terms energy: -172.448676 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.379 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: 344 Temperature: 1.100000 Total energy: -454.513284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.513284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.513284 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.963 local terms energy: -172.179288 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -444.670534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.670534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.670534 (E_RNA) where: Base-Base interactions energy: -292.828 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.720 local terms energy: -151.122074 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.154 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -303.767288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.767288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.767288 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.120 local terms energy: -124.800130 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -308.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.802771 (E_RNA) where: Base-Base interactions energy: -178.585 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.015 local terms energy: -130.202953 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -21.324 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -173.216189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.216189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.216189 (E_RNA) where: Base-Base interactions energy: -75.988 where: short stacking energy: -50.727 Base-Backbone interact. energy: 4.622 local terms energy: -101.850810 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 0.788 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -155.413198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.413198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.413198 (E_RNA) where: Base-Base interactions energy: -56.553 where: short stacking energy: -49.828 Base-Backbone interact. energy: 0.498 local terms energy: -99.357760 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: 9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744092 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.060 local terms energy: -205.353964 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.845922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.845922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.845922 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.242 local terms energy: -193.685364 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.560 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: 345 Temperature: 1.000000 Total energy: -568.004264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004264 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -158.346 Base-Backbone interact. energy: -1.460 local terms energy: -182.834045 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -496.554862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554862 (E_RNA) where: Base-Base interactions energy: -311.696 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.080 local terms energy: -184.778346 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -467.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506246 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -136.200 Base-Backbone interact. energy: -1.141 local terms energy: -162.916825 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.321 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -439.058039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058039 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.366 local terms energy: -158.645719 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -291.743355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.743355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743355 (E_RNA) where: Base-Base interactions energy: -162.760 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.885 local terms energy: -128.098792 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -15.274 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: 345 Temperature: 1.250000 Total energy: -291.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.117994 (E_RNA) where: Base-Base interactions energy: -156.853 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.441 local terms energy: -133.823861 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -245.437002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.437002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437002 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.115 local terms energy: -106.975128 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -14.497 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -144.653846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.653846 (E_RNA) where: Base-Base interactions energy: -45.955 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.577 local terms energy: -98.121561 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: 4.099 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -591.326012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326012 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -165.183 Base-Backbone interact. energy: 2.193 local terms energy: -189.680089 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -55.824 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -575.399599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399599 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.917 local terms energy: -185.067440 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -579.465586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465586 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.729 local terms energy: -192.736600 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -26.261 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -480.212283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.212283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212283 (E_RNA) where: Base-Base interactions energy: -303.867 where: short stacking energy: -123.864 Base-Backbone interact. energy: -0.343 local terms energy: -176.002742 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -467.518160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.518160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.518160 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.945 local terms energy: -161.923318 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -34.561 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -479.877156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877156 (E_RNA) where: Base-Base interactions energy: -315.862 where: short stacking energy: -139.786 Base-Backbone interact. energy: -1.061 local terms energy: -162.954106 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -19.697 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -321.503676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503676 (E_RNA) where: Base-Base interactions energy: -211.127 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.780 local terms energy: -109.596572 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -21.577 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -312.667458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.667458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.667458 (E_RNA) where: Base-Base interactions energy: -173.643 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.500 local terms energy: -138.524337 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -227.408530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.408530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.408530 (E_RNA) where: Base-Base interactions energy: -116.987 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.483 local terms energy: -109.938859 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -4.241 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -157.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.854662 (E_RNA) where: Base-Base interactions energy: -44.903 where: short stacking energy: -44.229 Base-Backbone interact. energy: 3.388 local terms energy: -116.339263 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -584.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435398 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.405 local terms energy: -188.181158 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -54.772 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -601.196901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196901 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -156.675 Base-Backbone interact. energy: -2.723 local terms energy: -190.011064 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -51.548 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -561.292726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292726 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -151.611 Base-Backbone interact. energy: 1.474 local terms energy: -179.963144 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.133 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -480.040875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.040875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.040875 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -126.076 Base-Backbone interact. energy: -1.342 local terms energy: -173.650653 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.149 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -454.437515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.437515 (E_RNA) where: Base-Base interactions energy: -279.416 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.248 local terms energy: -174.773229 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -473.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.075746 (E_RNA) where: Base-Base interactions energy: -303.645 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.115 local terms energy: -169.315669 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -347.079038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079038 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -80.393 Base-Backbone interact. energy: -1.165 local terms energy: -139.906128 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -295.686990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.686990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686990 (E_RNA) where: Base-Base interactions energy: -162.472 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.479 local terms energy: -132.736043 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -224.197236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.197236 (E_RNA) where: Base-Base interactions energy: -109.417 where: short stacking energy: -69.080 Base-Backbone interact. energy: -2.146 local terms energy: -112.634036 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -9.706 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -153.872164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.872164 (E_RNA) where: Base-Base interactions energy: -59.778 where: short stacking energy: -38.730 Base-Backbone interact. energy: -0.803 local terms energy: -93.291034 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -1.277 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.208520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208520 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.204 local terms energy: -203.288559 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -576.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515179 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -151.486 Base-Backbone interact. energy: -1.315 local terms energy: -188.181663 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -53.154 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -549.491422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491422 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -153.591 Base-Backbone interact. energy: 0.038 local terms energy: -180.439731 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -41.234 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -478.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229792 (E_RNA) where: Base-Base interactions energy: -295.366 where: short stacking energy: -117.805 Base-Backbone interact. energy: -1.151 local terms energy: -181.712980 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -449.828000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.828000 (E_RNA) where: Base-Base interactions energy: -280.695 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.805 local terms energy: -168.327227 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -462.600769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.600769 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -131.972 Base-Backbone interact. energy: 0.602 local terms energy: -169.263621 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -319.946797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.946797 (E_RNA) where: Base-Base interactions energy: -178.217 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.060 local terms energy: -141.669263 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -293.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.293865 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.434 local terms energy: -125.006810 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -14.873 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -199.948859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.948859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.948859 (E_RNA) where: Base-Base interactions energy: -90.564 where: short stacking energy: -47.014 Base-Backbone interact. energy: -1.958 local terms energy: -107.427338 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: 4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -167.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835646 (E_RNA) where: Base-Base interactions energy: -63.512 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.429 local terms energy: -105.752685 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -0.975 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -599.877806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.877806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877806 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.541 local terms energy: -189.901244 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232442 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.468 local terms energy: -191.426297 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -52.528 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: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.207101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207101 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.310 local terms energy: -184.341805 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -495.407545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.407545 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -115.500 Base-Backbone interact. energy: 0.419 local terms energy: -175.241994 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -448.632077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.632077 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.642 local terms energy: -166.046140 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -466.146395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.146395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.146395 (E_RNA) where: Base-Base interactions energy: -304.267 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.251 local terms energy: -161.627870 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -32.470 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: 349 Temperature: 1.200000 Total energy: -304.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107043 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -82.166 Base-Backbone interact. energy: 0.006 local terms energy: -154.597914 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -227.023190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023190 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.156 local terms energy: -109.309767 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: 2.771 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -159.727741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.727741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.727741 (E_RNA) where: Base-Base interactions energy: -57.232 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.638 local terms energy: -101.857850 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -157.959383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.959383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.959383 (E_RNA) where: Base-Base interactions energy: -51.654 where: short stacking energy: -50.163 Base-Backbone interact. energy: -0.294 local terms energy: -106.011598 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: 0.192 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -603.661993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661993 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -153.957 Base-Backbone interact. energy: 1.079 local terms energy: -201.681856 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.033 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: 350 Temperature: 0.950000 Total energy: -591.174407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174407 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.551 local terms energy: -195.888287 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -56.615 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: 350 Temperature: 1.000000 Total energy: -557.612970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612970 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -149.602 Base-Backbone interact. energy: 1.690 local terms energy: -177.256721 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -466.494777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494777 (E_RNA) where: Base-Base interactions energy: -293.485 where: short stacking energy: -124.018 Base-Backbone interact. energy: -0.901 local terms energy: -172.109134 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -466.128786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128786 (E_RNA) where: Base-Base interactions energy: -303.401 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.116 local terms energy: -162.612098 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -42.047 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -469.957174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.957174 (E_RNA) where: Base-Base interactions energy: -294.190 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.328 local terms energy: -175.438356 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -37.073 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -310.103966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103966 (E_RNA) where: Base-Base interactions energy: -180.617 where: short stacking energy: -79.067 Base-Backbone interact. energy: 1.635 local terms energy: -131.121298 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -223.494102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.494102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.494102 (E_RNA) where: Base-Base interactions energy: -106.443 where: short stacking energy: -53.570 Base-Backbone interact. energy: -0.236 local terms energy: -116.814386 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -169.267659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.267659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.267659 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -35.556 Base-Backbone interact. energy: 1.975 local terms energy: -109.993138 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: 8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -145.904492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.904492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.904492 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -29.973 Base-Backbone interact. energy: -2.480 local terms energy: -111.110763 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 3.160 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -595.839830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839830 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.171 local terms energy: -190.774820 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -57.825 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -585.331437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331437 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.145 local terms energy: -182.453517 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -57.531 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -552.203510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203510 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.635 local terms energy: -184.599729 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -45.549 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -488.781104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.781104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.781104 (E_RNA) where: Base-Base interactions energy: -308.458 where: short stacking energy: -125.050 Base-Backbone interact. energy: 0.999 local terms energy: -181.322765 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -454.604489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.604489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.604489 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.363 local terms energy: -163.473000 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -462.735410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735410 (E_RNA) where: Base-Base interactions energy: -314.084 where: short stacking energy: -116.785 Base-Backbone interact. energy: 1.705 local terms energy: -150.356831 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -299.194975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194975 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.957 local terms energy: -124.779506 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -11.857 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -274.788723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.788723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.788723 (E_RNA) where: Base-Base interactions energy: -153.319 where: short stacking energy: -77.114 Base-Backbone interact. energy: -0.891 local terms energy: -120.578350 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.117 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: 351 Temperature: 1.300000 Total energy: -173.277118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.277118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.277118 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -44.538 Base-Backbone interact. energy: -0.815 local terms energy: -92.133592 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -154.610025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.610025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.610025 (E_RNA) where: Base-Base interactions energy: -53.243 where: short stacking energy: -44.707 Base-Backbone interact. energy: -0.350 local terms energy: -101.016410 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -590.313273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313273 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -161.631 Base-Backbone interact. energy: -1.428 local terms energy: -195.470533 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -583.253648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253648 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.125 local terms energy: -197.854605 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -547.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.085915 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.944 local terms energy: -172.139145 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -44.365 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -494.038286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.038286 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -133.366 Base-Backbone interact. energy: 0.544 local terms energy: -173.609368 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -48.063 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -461.289597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.289597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.289597 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -120.954 Base-Backbone interact. energy: 0.870 local terms energy: -156.816713 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.869 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -460.906644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.906644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.906644 (E_RNA) where: Base-Base interactions energy: -292.864 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.492 local terms energy: -167.550032 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -318.632535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.632535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.632535 (E_RNA) where: Base-Base interactions energy: -179.157 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.234 local terms energy: -139.241622 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -25.493 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -243.776346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.776346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.776346 (E_RNA) where: Base-Base interactions energy: -118.009 where: short stacking energy: -62.621 Base-Backbone interact. energy: -0.464 local terms energy: -125.303486 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.039 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -164.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.928086 (E_RNA) where: Base-Base interactions energy: -64.066 where: short stacking energy: -40.232 Base-Backbone interact. energy: 1.106 local terms energy: -101.968787 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 8.540 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -176.331030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.331030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.331030 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -43.194 Base-Backbone interact. energy: 0.454 local terms energy: -132.890266 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -576.865412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865412 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -157.252 Base-Backbone interact. energy: -1.540 local terms energy: -178.726769 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.221 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -590.206996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206996 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -168.137 Base-Backbone interact. energy: 0.489 local terms energy: -191.592129 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -53.645 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -547.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358955 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.592 local terms energy: -181.626532 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.616 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -489.246675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.246675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.246675 (E_RNA) where: Base-Base interactions energy: -334.358 where: short stacking energy: -135.810 Base-Backbone interact. energy: -1.162 local terms energy: -153.726367 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -34.127 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -488.978455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.978455 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.519 local terms energy: -169.917573 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -439.901133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.901133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.901133 (E_RNA) where: Base-Base interactions energy: -299.665 where: short stacking energy: -116.017 Base-Backbone interact. energy: 0.100 local terms energy: -140.335800 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -23.791 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -318.418694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.418694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.418694 (E_RNA) where: Base-Base interactions energy: -189.070 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.595 local terms energy: -128.753341 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -13.294 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: 353 Temperature: 1.250000 Total energy: -243.669621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.669621 (E_RNA) where: Base-Base interactions energy: -126.613 where: short stacking energy: -57.534 Base-Backbone interact. energy: -0.348 local terms energy: -116.708495 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -159.436259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.436259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.436259 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.541 local terms energy: -117.933238 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -0.176 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -156.466211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.466211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.466211 (E_RNA) where: Base-Base interactions energy: -59.717 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.465 local terms energy: -96.284308 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.405 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -590.949927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949927 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.081 local terms energy: -194.158026 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -54.775 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -579.309549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309549 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.648 local terms energy: -189.558782 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.008 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -493.032070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032070 (E_RNA) where: Base-Base interactions energy: -313.711 where: short stacking energy: -132.697 Base-Backbone interact. energy: -1.053 local terms energy: -178.267784 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -34.452 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: 354 Temperature: 1.050000 Total energy: -527.899758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899758 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.319 local terms energy: -166.799500 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -484.268708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268708 (E_RNA) where: Base-Base interactions energy: -320.603 where: short stacking energy: -129.198 Base-Backbone interact. energy: -0.077 local terms energy: -163.589252 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -38.056 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -449.954141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.954141 (E_RNA) where: Base-Base interactions energy: -289.383 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.862 local terms energy: -159.708926 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -31.941 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -304.486259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.486259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.486259 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.190 local terms energy: -139.380142 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -18.912 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: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -256.593866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.593866 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.588 local terms energy: -110.127548 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -162.276598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.276598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.276598 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.420 local terms energy: -93.726407 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 5.329 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -158.390277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.390277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.390277 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -39.029 Base-Backbone interact. energy: -0.734 local terms energy: -113.888751 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: 4.153 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890157 (E_RNA) where: Base-Base interactions energy: -404.455 where: short stacking energy: -166.782 Base-Backbone interact. energy: 0.065 local terms energy: -192.499709 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -30.181 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -572.236950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236950 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -155.169 Base-Backbone interact. energy: 0.025 local terms energy: -191.425647 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -50.578 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -492.130656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.130656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130656 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -141.174 Base-Backbone interact. energy: -1.153 local terms energy: -167.634446 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -522.866270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866270 (E_RNA) where: Base-Base interactions energy: -355.154 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.234 local terms energy: -167.477899 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -476.077568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077568 (E_RNA) where: Base-Base interactions energy: -306.467 where: short stacking energy: -136.339 Base-Backbone interact. energy: -1.310 local terms energy: -168.300429 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.967 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -444.967282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.967282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.967282 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.333 local terms energy: -146.686728 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -31.411 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -324.563895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.563895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.563895 (E_RNA) where: Base-Base interactions energy: -178.576 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.481 local terms energy: -145.506926 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -279.613706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.613706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.613706 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -72.586 Base-Backbone interact. energy: -2.224 local terms energy: -135.575315 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.891 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -161.272046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.272046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.272046 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.242 local terms energy: -110.040010 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -0.650 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -154.452844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.452844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.452844 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -41.213 Base-Backbone interact. energy: 0.515 local terms energy: -98.196108 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -587.729797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729797 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.646 local terms energy: -186.473375 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.559919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559919 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -158.500 Base-Backbone interact. energy: -2.992 local terms energy: -181.148979 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.664 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -521.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161638 (E_RNA) where: Base-Base interactions energy: -342.664 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.246 local terms energy: -178.251662 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -44.326 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -494.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.922931 (E_RNA) where: Base-Base interactions energy: -317.936 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.130 local terms energy: -176.856784 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -45.065 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -460.165955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165955 (E_RNA) where: Base-Base interactions energy: -296.159 where: short stacking energy: -122.822 Base-Backbone interact. energy: 1.145 local terms energy: -165.152343 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -475.134341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.134341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134341 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.794 local terms energy: -155.969763 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -296.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787896 (E_RNA) where: Base-Base interactions energy: -165.638 where: short stacking energy: -81.242 Base-Backbone interact. energy: 0.235 local terms energy: -131.385091 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -13.399 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -281.926549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.926549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.926549 (E_RNA) where: Base-Base interactions energy: -153.655 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.280 local terms energy: -127.991261 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -5.014 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -156.129380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.129380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129380 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -46.054 Base-Backbone interact. energy: 0.971 local terms energy: -98.633997 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 2.033 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -155.382873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.382873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.382873 (E_RNA) where: Base-Base interactions energy: -58.220 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.647 local terms energy: -96.515521 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055405 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.818 local terms energy: -198.541555 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -50.539 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679483 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -157.859 Base-Backbone interact. energy: -1.618 local terms energy: -194.568525 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -31.714 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -522.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223099 (E_RNA) where: Base-Base interactions energy: -350.579 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.078 local terms energy: -171.566641 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -479.317358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317358 (E_RNA) where: Base-Base interactions energy: -299.847 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.175 local terms energy: -179.295577 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -42.256 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -474.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622045 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.758 local terms energy: -171.130990 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.348 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -464.290520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290520 (E_RNA) where: Base-Base interactions energy: -304.290 where: short stacking energy: -127.402 Base-Backbone interact. energy: 0.804 local terms energy: -160.804284 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -34.788 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -303.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.995245 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -87.698 Base-Backbone interact. energy: -1.206 local terms energy: -138.392660 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -279.552402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.552402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.552402 (E_RNA) where: Base-Base interactions energy: -151.923 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.698 local terms energy: -126.931367 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -162.260387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.260387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.260387 (E_RNA) where: Base-Base interactions energy: -55.097 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.201 local terms energy: -106.962980 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -2.180 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -163.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.843242 (E_RNA) where: Base-Base interactions energy: -57.021 where: short stacking energy: -44.785 Base-Backbone interact. energy: 4.260 local terms energy: -111.082168 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -592.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670861 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.996 local terms energy: -198.296565 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -49.127 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -579.562272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562272 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -158.543 Base-Backbone interact. energy: -1.119 local terms energy: -188.964252 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -540.906998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.906998 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.733 local terms energy: -180.937521 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.801 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -479.214952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214952 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.176 local terms energy: -168.068961 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -475.172964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.172964 (E_RNA) where: Base-Base interactions energy: -316.304 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.048 local terms energy: -158.821022 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -463.543435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.543435 (E_RNA) where: Base-Base interactions energy: -309.193 where: short stacking energy: -129.643 Base-Backbone interact. energy: -1.638 local terms energy: -152.712617 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.167 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -309.365804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.365804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.365804 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -82.049 Base-Backbone interact. energy: 1.895 local terms energy: -142.186775 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -306.181393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.181393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.181393 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -77.827 Base-Backbone interact. energy: 1.630 local terms energy: -131.749202 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -13.923 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -171.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.819951 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -50.043 Base-Backbone interact. energy: 0.384 local terms energy: -109.352448 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -11.397 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -176.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.557777 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.361 local terms energy: -114.091598 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.543 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.057399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057399 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.558 local terms energy: -200.014433 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -53.546 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935367 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -151.288 Base-Backbone interact. energy: -2.489 local terms energy: -194.065439 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.730 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -558.602132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.602132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602132 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.067 local terms energy: -182.339094 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -24.590 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -496.257299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.257299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.257299 (E_RNA) where: Base-Base interactions energy: -333.824 where: short stacking energy: -136.622 Base-Backbone interact. energy: 0.606 local terms energy: -163.038706 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -457.395201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395201 (E_RNA) where: Base-Base interactions energy: -299.359 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.180 local terms energy: -157.856644 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.239 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -449.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.866024 (E_RNA) where: Base-Base interactions energy: -304.969 where: short stacking energy: -137.248 Base-Backbone interact. energy: 1.227 local terms energy: -146.124615 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -292.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.726080 (E_RNA) where: Base-Base interactions energy: -154.236 where: short stacking energy: -75.105 Base-Backbone interact. energy: -1.813 local terms energy: -136.676613 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -292.416294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.416294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.416294 (E_RNA) where: Base-Base interactions energy: -176.946 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.470 local terms energy: -115.000607 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -167.454422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.454422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.454422 (E_RNA) where: Base-Base interactions energy: -80.211 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.414 local terms energy: -86.830047 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: 0.249 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -147.645534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.645534 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -36.272 Base-Backbone interact. energy: 1.011 local terms energy: -109.777549 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: 16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -590.537480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.537480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537480 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.493 local terms energy: -181.523514 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -17.931 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -592.976944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976944 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.585 local terms energy: -188.744787 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.950 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: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -555.153097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153097 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -154.318 Base-Backbone interact. energy: 0.479 local terms energy: -176.427378 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -44.181 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -517.823454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.823454 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.336 local terms energy: -169.526305 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -457.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224804 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.834 local terms energy: -139.503095 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -433.432959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.432959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.432959 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.071 local terms energy: -146.640123 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -27.927 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -313.665170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665170 (E_RNA) where: Base-Base interactions energy: -164.207 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.523 local terms energy: -148.935158 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -301.060715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.060715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.060715 (E_RNA) where: Base-Base interactions energy: -163.566 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.371 local terms energy: -137.124389 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -16.395 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -160.122943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.122943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.122943 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -45.579 Base-Backbone interact. energy: -1.009 local terms energy: -103.838164 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -151.269071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.269071 (E_RNA) where: Base-Base interactions energy: -61.629 where: short stacking energy: -53.764 Base-Backbone interact. energy: 0.143 local terms energy: -89.783128 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -591.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453217 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.581 local terms energy: -189.180331 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -53.162 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -576.519251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519251 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.870 local terms energy: -191.556890 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -530.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.055402 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -142.760 Base-Backbone interact. energy: -1.258 local terms energy: -184.037065 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -502.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113898 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.646 local terms energy: -178.885223 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -39.235 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -459.754564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754564 (E_RNA) where: Base-Base interactions energy: -298.266 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.267 local terms energy: -161.221241 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -38.344 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -439.831710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.831710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831710 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.272 local terms energy: -153.563133 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -37.891 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -296.528041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528041 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -79.049 Base-Backbone interact. energy: 1.677 local terms energy: -135.114087 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -282.084617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.084617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.084617 (E_RNA) where: Base-Base interactions energy: -166.687 where: short stacking energy: -72.455 Base-Backbone interact. energy: -1.667 local terms energy: -113.730727 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -13.948 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -178.583401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.583401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.583401 (E_RNA) where: Base-Base interactions energy: -52.235 where: short stacking energy: -52.085 Base-Backbone interact. energy: -0.874 local terms energy: -125.474371 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -156.814314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814314 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -45.935 Base-Backbone interact. energy: -0.207 local terms energy: -108.238311 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.294 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -589.990722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990722 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.710 local terms energy: -199.434417 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -53.980 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -570.964356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964356 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -160.889 Base-Backbone interact. energy: -1.209 local terms energy: -179.602283 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -51.825 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -505.801982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801982 (E_RNA) where: Base-Base interactions energy: -326.257 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.507 local terms energy: -179.038066 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -542.530455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530455 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -141.792 Base-Backbone interact. energy: -0.042 local terms energy: -179.643986 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.099 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: 362 Temperature: 1.100000 Total energy: -484.702596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.702596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702596 (E_RNA) where: Base-Base interactions energy: -322.173 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.507 local terms energy: -162.022431 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -456.910767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910767 (E_RNA) where: Base-Base interactions energy: -299.588 where: short stacking energy: -123.718 Base-Backbone interact. energy: -1.147 local terms energy: -156.176483 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -297.003521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.003521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.003521 (E_RNA) where: Base-Base interactions energy: -166.938 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.204 local terms energy: -129.861806 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -321.934518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.934518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.934518 (E_RNA) where: Base-Base interactions energy: -183.872 where: short stacking energy: -76.509 Base-Backbone interact. energy: -1.611 local terms energy: -136.451898 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -159.100111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.100111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.100111 (E_RNA) where: Base-Base interactions energy: -59.500 where: short stacking energy: -56.190 Base-Backbone interact. energy: 0.688 local terms energy: -100.288291 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -1.006 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -159.617773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.617773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.617773 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -44.743 Base-Backbone interact. energy: 0.432 local terms energy: -114.045989 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -8.743 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -587.491614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491614 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -162.877 Base-Backbone interact. energy: -1.452 local terms energy: -188.880959 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.643 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -577.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698381 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -145.755 Base-Backbone interact. energy: -1.021 local terms energy: -185.051437 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -22.576 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -519.682385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682385 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.259 local terms energy: -170.470632 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -526.322535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322535 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -144.684 Base-Backbone interact. energy: 0.546 local terms energy: -169.786007 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -46.588 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: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -474.946627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946627 (E_RNA) where: Base-Base interactions energy: -307.978 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.847 local terms energy: -166.121415 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -455.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.290323 (E_RNA) where: Base-Base interactions energy: -298.305 where: short stacking energy: -109.400 Base-Backbone interact. energy: -1.336 local terms energy: -155.649398 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -308.954718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.954718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954718 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -83.900 Base-Backbone interact. energy: -1.295 local terms energy: -123.461944 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -342.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.345255 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.224 local terms energy: -142.722041 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -176.320574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.320574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.320574 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.740 local terms energy: -119.809200 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -19.941 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -178.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.617308 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.718 local terms energy: -99.763841 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -1.255 tors. eta vs tors. theta energy: -5.963 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -592.686024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686024 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.512 local terms energy: -186.367874 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -574.187041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187041 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -149.370 Base-Backbone interact. energy: -1.536 local terms energy: -179.904245 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -45.876 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -554.105029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.105029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105029 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.288 local terms energy: -188.967748 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -502.551789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551789 (E_RNA) where: Base-Base interactions energy: -334.079 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.152 local terms energy: -168.320520 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -488.336347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.336347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336347 (E_RNA) where: Base-Base interactions energy: -308.572 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.805 local terms energy: -178.959145 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -468.108547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108547 (E_RNA) where: Base-Base interactions energy: -290.759 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.052 local terms energy: -177.297124 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -356.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904282 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.295 local terms energy: -137.254773 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -25.721 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -287.907267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.907267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.907267 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -71.397 Base-Backbone interact. energy: -1.108 local terms energy: -126.517754 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -182.682390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.682390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.682390 (E_RNA) where: Base-Base interactions energy: -51.807 where: short stacking energy: -47.183 Base-Backbone interact. energy: 2.113 local terms energy: -132.989146 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -3.926 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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -159.544090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.544090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.544090 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -48.702 Base-Backbone interact. energy: 1.619 local terms energy: -108.031237 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.589 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -601.071873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071873 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -175.084 Base-Backbone interact. energy: 0.686 local terms energy: -190.098359 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.054 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -563.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977221 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -165.271 Base-Backbone interact. energy: 0.229 local terms energy: -186.216770 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -569.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640213 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.985 local terms energy: -193.767681 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -494.514879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514879 (E_RNA) where: Base-Base interactions energy: -316.345 where: short stacking energy: -142.984 Base-Backbone interact. energy: 0.490 local terms energy: -178.659280 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -504.702860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702860 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.448 local terms energy: -166.967039 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -450.910561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.910561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.910561 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.248 local terms energy: -158.134336 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -34.428 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -310.478369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.478369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.478369 (E_RNA) where: Base-Base interactions energy: -176.030 where: short stacking energy: -78.263 Base-Backbone interact. energy: -1.071 local terms energy: -133.377064 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -280.943234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.943234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.943234 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.029 local terms energy: -127.736543 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -177.456670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.456670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.456670 (E_RNA) where: Base-Base interactions energy: -64.594 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.490 local terms energy: -112.372214 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -1.349 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -164.475503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.475503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.475503 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.287 local terms energy: -118.785180 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: 1.472 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -600.164997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164997 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.319 local terms energy: -200.119863 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -562.324857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324857 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.160 local terms energy: -183.749031 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -52.607 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -573.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403511 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -154.640 Base-Backbone interact. energy: 0.906 local terms energy: -179.106121 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -485.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.566064 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.841 local terms energy: -167.686355 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -500.570189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.570189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570189 (E_RNA) where: Base-Base interactions energy: -328.515 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.172 local terms energy: -171.883086 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.807 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -403.991880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.991880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991880 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.496 local terms energy: -143.716842 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -17.142 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: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -292.144158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.144158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.144158 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -73.549 Base-Backbone interact. energy: 0.212 local terms energy: -143.582658 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -15.425 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -278.254841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.254841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.254841 (E_RNA) where: Base-Base interactions energy: -153.188 where: short stacking energy: -62.880 Base-Backbone interact. energy: -1.307 local terms energy: -123.759675 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -167.665830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.665830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.665830 (E_RNA) where: Base-Base interactions energy: -63.761 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.076 local terms energy: -103.828420 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -150.706932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.706932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.706932 (E_RNA) where: Base-Base interactions energy: -57.256 where: short stacking energy: -55.119 Base-Backbone interact. energy: -0.582 local terms energy: -92.869275 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -7.206 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -604.035752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035752 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -167.656 Base-Backbone interact. energy: -1.033 local terms energy: -199.399157 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -579.695697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695697 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.858 local terms energy: -184.638833 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -552.848219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848219 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -149.564 Base-Backbone interact. energy: 0.369 local terms energy: -186.636071 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -499.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.715212 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.263 local terms energy: -168.139826 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -463.938648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938648 (E_RNA) where: Base-Base interactions energy: -298.514 where: short stacking energy: -117.987 Base-Backbone interact. energy: 0.046 local terms energy: -165.470607 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -401.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779191 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.564 local terms energy: -138.335221 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -22.938 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -312.555522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.555522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.555522 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.382 local terms energy: -138.235333 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -20.039 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: 367 Temperature: 1.250000 Total energy: -289.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.931352 (E_RNA) where: Base-Base interactions energy: -145.415 where: short stacking energy: -73.470 Base-Backbone interact. energy: 0.561 local terms energy: -145.077592 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -15.631 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -175.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.557410 (E_RNA) where: Base-Base interactions energy: -59.427 where: short stacking energy: -45.671 Base-Backbone interact. energy: -0.415 local terms energy: -115.715290 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: 3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -177.546689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.546689 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -49.098 Base-Backbone interact. energy: 0.425 local terms energy: -113.153238 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.437435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437435 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -162.785 Base-Backbone interact. energy: -1.249 local terms energy: -198.645965 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -577.983281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983281 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -146.259 Base-Backbone interact. energy: -1.999 local terms energy: -191.955073 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -553.831283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831283 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -142.828 Base-Backbone interact. energy: 0.619 local terms energy: -175.968383 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -493.346297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.346297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346297 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.149 local terms energy: -178.776472 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -40.028 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -460.331877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.331877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.331877 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -102.162 Base-Backbone interact. energy: 1.591 local terms energy: -182.079493 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -29.430 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -394.480273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.480273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.480273 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -108.766 Base-Backbone interact. energy: -1.156 local terms energy: -148.597085 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -298.229133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.229133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.229133 (E_RNA) where: Base-Base interactions energy: -166.418 where: short stacking energy: -72.867 Base-Backbone interact. energy: 1.121 local terms energy: -132.931982 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -299.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186897 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -70.323 Base-Backbone interact. energy: -1.034 local terms energy: -124.568667 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -159.341218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.341218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.341218 (E_RNA) where: Base-Base interactions energy: -55.494 where: short stacking energy: -46.166 Base-Backbone interact. energy: 0.997 local terms energy: -104.844723 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -0.147 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -148.110320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.110320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.110320 (E_RNA) where: Base-Base interactions energy: -55.734 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.183 local terms energy: -92.193177 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: 7.499 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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -590.165911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165911 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -155.484 Base-Backbone interact. energy: -1.310 local terms energy: -184.436893 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -43.133 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -560.261726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261726 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.216 local terms energy: -173.179390 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.262 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: 369 Temperature: 1.000000 Total energy: -557.815990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815990 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -144.061 Base-Backbone interact. energy: 1.621 local terms energy: -182.079134 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.347 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -481.052683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.052683 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.086 local terms energy: -167.689205 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -38.508 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -495.150513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150513 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -142.389 Base-Backbone interact. energy: 0.255 local terms energy: -177.103500 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -453.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.048708 (E_RNA) where: Base-Base interactions energy: -276.096 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.731 local terms energy: -176.221846 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -292.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.094185 (E_RNA) where: Base-Base interactions energy: -146.879 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.177 local terms energy: -145.037547 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -17.914 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -299.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.115869 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -82.224 Base-Backbone interact. energy: 0.392 local terms energy: -110.568641 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -9.605 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: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -174.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.481537 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -50.292 Base-Backbone interact. energy: 3.872 local terms energy: -115.887844 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -153.828979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.828979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.828979 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -45.144 Base-Backbone interact. energy: 1.028 local terms energy: -100.503599 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: 5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -582.475173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475173 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.411 local terms energy: -204.012600 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -577.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247753 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.166 local terms energy: -191.770943 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -581.133782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133782 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -154.761 Base-Backbone interact. energy: -1.038 local terms energy: -188.345119 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.337 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -492.567723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567723 (E_RNA) where: Base-Base interactions energy: -323.793 where: short stacking energy: -142.754 Base-Backbone interact. energy: 1.157 local terms energy: -169.932098 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -44.172 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: 370 Temperature: 1.100000 Total energy: -494.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509009 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.185 local terms energy: -178.454876 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -433.059542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.059542 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.119 local terms energy: -154.397641 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -309.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345923 (E_RNA) where: Base-Base interactions energy: -163.267 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.411 local terms energy: -145.667824 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -299.272171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272171 (E_RNA) where: Base-Base interactions energy: -149.156 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.156 local terms energy: -149.959563 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -180.181814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.181814 (E_RNA) where: Base-Base interactions energy: -59.123 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.010 local terms energy: -121.049262 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -144.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.355173 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -41.602 Base-Backbone interact. energy: 0.288 local terms energy: -92.238653 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: 8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.491281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491281 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -166.281 Base-Backbone interact. energy: -1.287 local terms energy: -204.506509 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -576.295112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295112 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -156.787 Base-Backbone interact. energy: -1.510 local terms energy: -185.607795 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -49.840 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -553.921603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921603 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.322 local terms energy: -185.509519 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -491.709275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.709275 (E_RNA) where: Base-Base interactions energy: -329.934 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.137 local terms energy: -161.637893 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -471.916474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916474 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.122 local terms energy: -169.088299 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -38.197 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -454.618329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.618329 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -123.149 Base-Backbone interact. energy: -0.359 local terms energy: -162.183587 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -34.981 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -296.689978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.689978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.689978 (E_RNA) where: Base-Base interactions energy: -167.319 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.158 local terms energy: -129.212530 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -290.369598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.369598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369598 (E_RNA) where: Base-Base interactions energy: -156.062 where: short stacking energy: -81.251 Base-Backbone interact. energy: -1.997 local terms energy: -132.310506 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -168.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.673910 (E_RNA) where: Base-Base interactions energy: -68.108 where: short stacking energy: -55.214 Base-Backbone interact. energy: -2.355 local terms energy: -98.211533 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: 0.800 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -142.915160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.915160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.915160 (E_RNA) where: Base-Base interactions energy: -42.212 where: short stacking energy: -33.064 Base-Backbone interact. energy: -1.525 local terms energy: -99.178606 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: 8.299 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -574.938849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938849 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -148.649 Base-Backbone interact. energy: -1.783 local terms energy: -183.441380 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.718 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -576.118625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118625 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -155.293 Base-Backbone interact. energy: -1.250 local terms energy: -195.565311 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -562.543176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.543176 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -142.257 Base-Backbone interact. energy: -3.275 local terms energy: -190.013746 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -44.274 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -482.526191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526191 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.274 local terms energy: -171.474236 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -43.479 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -492.170416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.170416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.170416 (E_RNA) where: Base-Base interactions energy: -322.004 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.345 local terms energy: -169.821480 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -459.741832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.741832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.741832 (E_RNA) where: Base-Base interactions energy: -304.190 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.974 local terms energy: -154.577337 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -36.515 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -319.527067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.527067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527067 (E_RNA) where: Base-Base interactions energy: -185.122 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.812 local terms energy: -133.593259 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -280.340229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.340229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.340229 (E_RNA) where: Base-Base interactions energy: -156.595 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.564 local terms energy: -123.180592 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -162.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.670689 (E_RNA) where: Base-Base interactions energy: -60.104 where: short stacking energy: -35.884 Base-Backbone interact. energy: -0.461 local terms energy: -102.105078 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -155.191267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.191267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191267 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.652 local terms energy: -105.631513 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -592.006714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.006714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006714 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.433 local terms energy: -188.955987 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.336344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.336344 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.662 local terms energy: -184.722776 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -52.311 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -570.717106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717106 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.430 local terms energy: -191.489379 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -43.552 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -493.560149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.560149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.560149 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.129 local terms energy: -163.949096 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -38.460 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -484.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466188 (E_RNA) where: Base-Base interactions energy: -319.487 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.175 local terms energy: -164.803607 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -435.212079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.212079 (E_RNA) where: Base-Base interactions energy: -284.312 where: short stacking energy: -118.259 Base-Backbone interact. energy: 3.586 local terms energy: -154.485820 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -31.855 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -294.035549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.035549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.035549 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.775 local terms energy: -123.605621 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -17.761 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -285.646305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.646305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.646305 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.997 local terms energy: -134.970934 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -154.720965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.720965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.720965 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.682 local terms energy: -111.292319 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -167.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.436876 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.348 local terms energy: -117.293537 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -585.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978903 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -155.969 Base-Backbone interact. energy: -2.132 local terms energy: -178.955419 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.424 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -583.843077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.843077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843077 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.541 local terms energy: -197.842380 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -570.916695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916695 (E_RNA) where: Base-Base interactions energy: -383.592 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.476 local terms energy: -186.848697 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -535.608559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608559 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -147.299 Base-Backbone interact. energy: 2.045 local terms energy: -183.684029 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -477.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.946826 (E_RNA) where: Base-Base interactions energy: -301.732 where: short stacking energy: -123.505 Base-Backbone interact. energy: -1.057 local terms energy: -175.158212 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -44.218 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -469.480986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.480986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.480986 (E_RNA) where: Base-Base interactions energy: -305.017 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.565 local terms energy: -163.899377 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -30.295 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -310.985057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.985057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.985057 (E_RNA) where: Base-Base interactions energy: -165.874 where: short stacking energy: -72.018 Base-Backbone interact. energy: -0.124 local terms energy: -144.987175 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -283.904270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904270 (E_RNA) where: Base-Base interactions energy: -154.762 where: short stacking energy: -78.759 Base-Backbone interact. energy: 0.714 local terms energy: -129.855855 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -162.339837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.339837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.339837 (E_RNA) where: Base-Base interactions energy: -55.037 where: short stacking energy: -46.147 Base-Backbone interact. energy: 1.416 local terms energy: -108.718821 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -156.750606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.750606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.750606 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.125 local terms energy: -113.236882 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -597.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531088 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -162.777 Base-Backbone interact. energy: -1.092 local terms energy: -197.419658 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -579.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820477 (E_RNA) where: Base-Base interactions energy: -384.707 where: short stacking energy: -156.611 Base-Backbone interact. energy: -1.194 local terms energy: -193.919869 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -571.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637857 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.736 local terms energy: -183.056837 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -46.541 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -532.530257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530257 (E_RNA) where: Base-Base interactions energy: -360.366 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.863 local terms energy: -171.301073 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -479.995555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.995555 (E_RNA) where: Base-Base interactions energy: -323.860 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.896 local terms energy: -155.240005 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -463.833385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.833385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.833385 (E_RNA) where: Base-Base interactions energy: -312.324 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.119 local terms energy: -151.389881 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -39.248 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -298.372791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372791 (E_RNA) where: Base-Base interactions energy: -179.871 where: short stacking energy: -74.019 Base-Backbone interact. energy: 3.740 local terms energy: -122.241961 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -288.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580193 (E_RNA) where: Base-Base interactions energy: -159.604 where: short stacking energy: -72.634 Base-Backbone interact. energy: -1.799 local terms energy: -127.177339 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -171.246543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.246543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.246543 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.701 local terms energy: -109.672076 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.439 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -159.062254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.062254 (E_RNA) where: Base-Base interactions energy: -58.294 where: short stacking energy: -36.530 Base-Backbone interact. energy: 0.786 local terms energy: -101.554601 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 5.187 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -590.815815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.815815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815815 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.217 local terms energy: -183.267199 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -25.713 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -584.556152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556152 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.381 local terms energy: -182.536686 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.443 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -557.934652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934652 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.649 local terms energy: -184.262412 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.718 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -518.368448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368448 (E_RNA) where: Base-Base interactions energy: -345.069 where: short stacking energy: -138.382 Base-Backbone interact. energy: 0.836 local terms energy: -174.135678 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -486.391073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.391073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391073 (E_RNA) where: Base-Base interactions energy: -309.056 where: short stacking energy: -127.029 Base-Backbone interact. energy: 0.316 local terms energy: -177.650921 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -451.037743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.037743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.037743 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.256 local terms energy: -167.267583 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -320.776846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776846 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -81.783 Base-Backbone interact. energy: 0.479 local terms energy: -128.065945 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -12.644 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -301.284187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.284187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.284187 (E_RNA) where: Base-Base interactions energy: -174.776 where: short stacking energy: -80.993 Base-Backbone interact. energy: -0.466 local terms energy: -126.041891 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -9.321 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: 376 Temperature: 1.300000 Total energy: -157.886625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.886625 (E_RNA) where: Base-Base interactions energy: -56.235 where: short stacking energy: -28.645 Base-Backbone interact. energy: 2.212 local terms energy: -103.862798 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -155.309097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.309097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309097 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -45.317 Base-Backbone interact. energy: 2.708 local terms energy: -110.289510 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 7.756 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -589.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736080 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -167.883 Base-Backbone interact. energy: -1.202 local terms energy: -185.874595 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.803 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -578.200001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200001 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -161.509 Base-Backbone interact. energy: 0.310 local terms energy: -180.921528 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -52.257 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -556.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706249 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.627 local terms energy: -186.195936 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -52.767 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -497.046481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046481 (E_RNA) where: Base-Base interactions energy: -333.062 where: short stacking energy: -144.846 Base-Backbone interact. energy: -1.390 local terms energy: -162.594359 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -44.512 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -517.152390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152390 (E_RNA) where: Base-Base interactions energy: -347.297 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.980 local terms energy: -168.875173 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.802 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -462.358026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.358026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.358026 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.726 local terms energy: -158.511241 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -320.307863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.307863 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.269 local terms energy: -119.088948 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -297.586059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586059 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -67.685 Base-Backbone interact. energy: -1.778 local terms energy: -136.596531 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -164.443024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.443024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.443024 (E_RNA) where: Base-Base interactions energy: -50.325 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.390 local terms energy: -113.728369 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: 7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -153.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.720742 (E_RNA) where: Base-Base interactions energy: -46.621 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.369 local terms energy: -106.730568 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 7.872 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.789823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789823 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.460 local terms energy: -199.678371 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -579.952604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952604 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -164.634 Base-Backbone interact. energy: -1.584 local terms energy: -172.613280 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -582.280997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280997 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.248 local terms energy: -192.053811 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -53.013 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -488.016711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.016711 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -140.810 Base-Backbone interact. energy: 0.482 local terms energy: -164.886227 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -503.336246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.336246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336246 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -136.202 Base-Backbone interact. energy: -1.051 local terms energy: -173.062588 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -38.507 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -433.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.969387 (E_RNA) where: Base-Base interactions energy: -284.194 where: short stacking energy: -117.294 Base-Backbone interact. energy: 0.143 local terms energy: -149.918890 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -286.536878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.536878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.536878 (E_RNA) where: Base-Base interactions energy: -168.025 where: short stacking energy: -88.350 Base-Backbone interact. energy: -1.313 local terms energy: -117.198695 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -11.969 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -310.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410967 (E_RNA) where: Base-Base interactions energy: -154.061 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.203 local terms energy: -156.147213 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -22.929 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -172.460129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.460129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.460129 (E_RNA) where: Base-Base interactions energy: -61.456 where: short stacking energy: -50.894 Base-Backbone interact. energy: -1.280 local terms energy: -109.723575 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -12.053 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -146.670190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.670190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.670190 (E_RNA) where: Base-Base interactions energy: -57.260 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.075 local terms energy: -89.335535 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -4.253 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.552856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552856 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.888 local terms energy: -186.246495 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -53.812 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -574.213252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213252 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -155.873 Base-Backbone interact. energy: 0.466 local terms energy: -181.163294 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -570.588866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588866 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.450 local terms energy: -182.799676 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -52.529 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -490.242414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.242414 (E_RNA) where: Base-Base interactions energy: -317.476 where: short stacking energy: -138.018 Base-Backbone interact. energy: -0.589 local terms energy: -172.177329 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -38.527 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -469.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884865 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.219 local terms energy: -165.806700 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -449.332366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.332366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.332366 (E_RNA) where: Base-Base interactions energy: -298.601 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.778 local terms energy: -149.953105 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -308.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.749988 (E_RNA) where: Base-Base interactions energy: -165.504 where: short stacking energy: -88.839 Base-Backbone interact. energy: -0.461 local terms energy: -142.784866 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -22.226 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: 379 Temperature: 1.250000 Total energy: -228.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.592016 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -67.718 Base-Backbone interact. energy: 0.647 local terms energy: -105.742391 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -162.525094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.525094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.525094 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -37.294 Base-Backbone interact. energy: 0.715 local terms energy: -119.653592 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: 5.015 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -146.173739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.173739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.173739 (E_RNA) where: Base-Base interactions energy: -42.156 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.140 local terms energy: -103.878241 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509249 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -167.220 Base-Backbone interact. energy: -2.338 local terms energy: -181.092836 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -584.486680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486680 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.692 local terms energy: -180.783498 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -550.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928413 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.502 local terms energy: -172.879947 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -44.976 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -491.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240779 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.924 local terms energy: -155.237426 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -471.326975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326975 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.253 local terms energy: -163.765481 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -36.173 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -442.957109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.957109 (E_RNA) where: Base-Base interactions energy: -285.139 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.392 local terms energy: -157.425689 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -31.142 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -343.722030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.722030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.722030 (E_RNA) where: Base-Base interactions energy: -211.212 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.662 local terms energy: -131.848270 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -239.556287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.556287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.556287 (E_RNA) where: Base-Base interactions energy: -128.050 where: short stacking energy: -71.339 Base-Backbone interact. energy: 0.989 local terms energy: -112.495592 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -155.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.277790 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -41.270 Base-Backbone interact. energy: -0.771 local terms energy: -104.696886 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: 9.700 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -151.550200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.550200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.550200 (E_RNA) where: Base-Base interactions energy: -42.662 where: short stacking energy: -38.196 Base-Backbone interact. energy: 0.187 local terms energy: -109.074688 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.987991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.987991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.987991 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -158.146 Base-Backbone interact. energy: -2.618 local terms energy: -195.703954 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -572.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514630 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -166.051 Base-Backbone interact. energy: -2.294 local terms energy: -183.474075 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.136 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -548.317267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317267 (E_RNA) where: Base-Base interactions energy: -361.353 where: short stacking energy: -146.983 Base-Backbone interact. energy: 3.214 local terms energy: -190.178662 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -497.871764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871764 (E_RNA) where: Base-Base interactions energy: -311.679 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.521 local terms energy: -185.671783 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -487.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.055230 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -135.106 Base-Backbone interact. energy: -1.168 local terms energy: -165.371939 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -450.812621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.812621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.812621 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.780 local terms energy: -164.894520 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -326.270582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.270582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270582 (E_RNA) where: Base-Base interactions energy: -207.207 where: short stacking energy: -84.062 Base-Backbone interact. energy: -0.412 local terms energy: -118.651479 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -229.830371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.830371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.830371 (E_RNA) where: Base-Base interactions energy: -124.811 where: short stacking energy: -57.922 Base-Backbone interact. energy: -2.274 local terms energy: -102.745051 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -171.073896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.073896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.073896 (E_RNA) where: Base-Base interactions energy: -45.693 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.950 local terms energy: -124.430121 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -167.643537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.643537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.643537 (E_RNA) where: Base-Base interactions energy: -58.089 where: short stacking energy: -34.711 Base-Backbone interact. energy: -2.271 local terms energy: -107.284192 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: 12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.137455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137455 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -156.916 Base-Backbone interact. energy: -2.186 local terms energy: -197.347041 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -47.161 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -582.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900361 (E_RNA) where: Base-Base interactions energy: -391.896 where: short stacking energy: -167.866 Base-Backbone interact. energy: -1.055 local terms energy: -189.949498 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.337 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -549.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301373 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.019 local terms energy: -182.420733 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.616 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -496.722160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722160 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.691 local terms energy: -173.570442 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -466.694109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.694109 (E_RNA) where: Base-Base interactions energy: -306.268 where: short stacking energy: -143.057 Base-Backbone interact. energy: -1.198 local terms energy: -159.228325 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -480.132471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.132471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.132471 (E_RNA) where: Base-Base interactions energy: -308.974 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.278 local terms energy: -170.880565 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -294.515312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.515312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.515312 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -84.588 Base-Backbone interact. energy: -1.622 local terms energy: -123.023238 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -242.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.800199 (E_RNA) where: Base-Base interactions energy: -117.247 where: short stacking energy: -65.327 Base-Backbone interact. energy: -0.883 local terms energy: -124.670179 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -164.283641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283641 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.847 local terms energy: -118.226941 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: 3.938 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -153.659697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.659697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.659697 (E_RNA) where: Base-Base interactions energy: -48.105 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.366 local terms energy: -105.188933 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -591.418153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.418153 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -155.950 Base-Backbone interact. energy: -1.370 local terms energy: -197.085080 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -581.834715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834715 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.274 local terms energy: -187.774567 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -560.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920893 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.317 local terms energy: -187.111225 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -482.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827500 (E_RNA) where: Base-Base interactions energy: -301.309 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.086 local terms energy: -181.431820 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -457.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765572 (E_RNA) where: Base-Base interactions energy: -289.105 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.423 local terms energy: -168.237391 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.631 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -458.306184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.306184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.306184 (E_RNA) where: Base-Base interactions energy: -299.487 where: short stacking energy: -119.353 Base-Backbone interact. energy: -2.178 local terms energy: -156.641201 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -36.186 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -288.155676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.155676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.155676 (E_RNA) where: Base-Base interactions energy: -158.323 where: short stacking energy: -65.853 Base-Backbone interact. energy: 1.223 local terms energy: -131.055501 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -11.037 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -234.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.699400 (E_RNA) where: Base-Base interactions energy: -117.331 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.326 local terms energy: -117.043122 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -174.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835848 (E_RNA) where: Base-Base interactions energy: -49.429 where: short stacking energy: -38.134 Base-Backbone interact. energy: -0.641 local terms energy: -124.766416 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -155.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.507578 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -43.279 Base-Backbone interact. energy: -1.195 local terms energy: -101.132181 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: 4.269 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -598.332566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332566 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -162.052 Base-Backbone interact. energy: -2.296 local terms energy: -193.805995 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -583.751496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751496 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.317 local terms energy: -193.078335 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -53.956 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -553.059089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059089 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -152.370 Base-Backbone interact. energy: -1.073 local terms energy: -183.887713 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -49.315 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -492.518970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.518970 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.161 local terms energy: -185.288227 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -46.588 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -467.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.440059 (E_RNA) where: Base-Base interactions energy: -304.247 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.544 local terms energy: -162.649781 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -41.170 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -466.921649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.921649 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -119.055 Base-Backbone interact. energy: 0.349 local terms energy: -164.328547 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -308.786706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.786706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.786706 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -74.368 Base-Backbone interact. energy: 0.030 local terms energy: -145.246335 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -16.756 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -218.358249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.358249 (E_RNA) where: Base-Base interactions energy: -94.882 where: short stacking energy: -43.038 Base-Backbone interact. energy: 0.105 local terms energy: -123.581213 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -167.717256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717256 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -32.334 Base-Backbone interact. energy: -0.340 local terms energy: -109.706141 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: 8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -142.508325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.508325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.508325 (E_RNA) where: Base-Base interactions energy: -47.857 where: short stacking energy: -37.307 Base-Backbone interact. energy: -0.444 local terms energy: -94.207093 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: 2.105 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.857895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857895 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -152.538 Base-Backbone interact. energy: -2.475 local terms energy: -202.173828 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -588.928884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.928884 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.474 local terms energy: -181.740377 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -54.406 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -559.082384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.082384 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.055 local terms energy: -185.544207 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -49.965 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -462.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097374 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.171 local terms energy: -162.229051 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -31.723 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -480.864281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.864281 (E_RNA) where: Base-Base interactions energy: -314.081 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.727 local terms energy: -166.056673 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -41.798 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -451.817582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.817582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817582 (E_RNA) where: Base-Base interactions energy: -288.308 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.683 local terms energy: -162.826563 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -34.281 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -298.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.219705 (E_RNA) where: Base-Base interactions energy: -154.302 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.992 local terms energy: -142.925582 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -10.980 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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -257.271367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.271367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.271367 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.442 local terms energy: -112.708943 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -7.257 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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -159.574771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.574771 (E_RNA) where: Base-Base interactions energy: -53.473 where: short stacking energy: -38.116 Base-Backbone interact. energy: 0.600 local terms energy: -106.701307 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -148.224011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.224011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.224011 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.681 local terms energy: -101.425692 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -588.209672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209672 (E_RNA) where: Base-Base interactions energy: -395.731 where: short stacking energy: -153.882 Base-Backbone interact. energy: -2.860 local terms energy: -189.619185 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -48.830 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.982048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982048 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -162.249 Base-Backbone interact. energy: -1.966 local terms energy: -202.136533 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -28.345 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -556.354629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354629 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -156.605 Base-Backbone interact. energy: -1.549 local terms energy: -189.206782 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -48.918 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -466.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.688619 (E_RNA) where: Base-Base interactions energy: -309.424 where: short stacking energy: -131.354 Base-Backbone interact. energy: 1.237 local terms energy: -158.501882 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -482.079460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079460 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.547 local terms energy: -157.278107 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -36.729 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -461.492524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492524 (E_RNA) where: Base-Base interactions energy: -296.422 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.106 local terms energy: -164.964723 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -39.200 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -287.350150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.350150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.350150 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -70.589 Base-Backbone interact. energy: 1.444 local terms energy: -144.110490 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -288.969799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.969799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.969799 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -75.306 Base-Backbone interact. energy: 0.411 local terms energy: -136.843114 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -169.659427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.659427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.659427 (E_RNA) where: Base-Base interactions energy: -58.466 where: short stacking energy: -41.740 Base-Backbone interact. energy: 1.261 local terms energy: -112.454440 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: 7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -163.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.095451 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -36.947 Base-Backbone interact. energy: -0.690 local terms energy: -107.037634 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -21.796 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.708084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708084 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.311 local terms energy: -206.224245 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -577.187983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187983 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.742 local terms energy: -190.336278 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -568.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343797 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.508 local terms energy: -183.235831 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -498.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.731587 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -135.755 Base-Backbone interact. energy: -1.233 local terms energy: -173.065206 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -38.141 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -436.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124608 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -114.219 Base-Backbone interact. energy: -1.287 local terms energy: -161.590194 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -435.467588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.467588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.467588 (E_RNA) where: Base-Base interactions energy: -276.690 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.356 local terms energy: -158.421196 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -26.436 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -292.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620230 (E_RNA) where: Base-Base interactions energy: -156.748 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.551 local terms energy: -135.320985 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -281.344643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.344643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.344643 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -63.791 Base-Backbone interact. energy: 1.263 local terms energy: -120.369963 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.514 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -176.271258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.271258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.271258 (E_RNA) where: Base-Base interactions energy: -56.906 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.608 local terms energy: -118.756272 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -1.627 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -155.641089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.641089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.641089 (E_RNA) where: Base-Base interactions energy: -50.580 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.276 local terms energy: -104.785081 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: 4.564 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.179333 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -153.022 Base-Backbone interact. energy: -2.169 local terms energy: -198.152961 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -584.703756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703756 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -160.347 Base-Backbone interact. energy: -1.391 local terms energy: -189.022322 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -52.201 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -546.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144630 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.594 local terms energy: -179.859687 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -44.102 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -491.280449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.280449 (E_RNA) where: Base-Base interactions energy: -317.641 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.142 local terms energy: -173.497785 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -424.724488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.724488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.724488 (E_RNA) where: Base-Base interactions energy: -258.368 where: short stacking energy: -123.741 Base-Backbone interact. energy: 4.099 local terms energy: -170.456056 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -433.638930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.638930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.638930 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -111.096 Base-Backbone interact. energy: -1.231 local terms energy: -150.248462 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -315.212508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212508 (E_RNA) where: Base-Base interactions energy: -179.355 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.556 local terms energy: -135.301158 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -20.920 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -293.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.104442 (E_RNA) where: Base-Base interactions energy: -170.729 where: short stacking energy: -85.048 Base-Backbone interact. energy: -1.555 local terms energy: -120.820405 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -186.939108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.939108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.939108 (E_RNA) where: Base-Base interactions energy: -61.251 where: short stacking energy: -54.714 Base-Backbone interact. energy: -0.506 local terms energy: -125.182201 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.009 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -148.981067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.981067 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.175 local terms energy: -100.251912 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: 7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -600.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035607 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.328 local terms energy: -195.931175 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -53.248 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -593.815792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815792 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.504 local terms energy: -197.510186 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -545.470895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.470895 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.526 local terms energy: -180.149237 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -493.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417863 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.074 local terms energy: -166.755958 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -427.364889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.364889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.364889 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.270 local terms energy: -159.715542 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -32.985 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: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -417.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.562618 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.500 local terms energy: -148.837549 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -296.139601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.139601 (E_RNA) where: Base-Base interactions energy: -149.208 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.417 local terms energy: -146.514925 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -276.310541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310541 (E_RNA) where: Base-Base interactions energy: -148.851 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.413 local terms energy: -127.046131 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -157.022030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.022030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.022030 (E_RNA) where: Base-Base interactions energy: -57.787 where: short stacking energy: -35.415 Base-Backbone interact. energy: 0.534 local terms energy: -99.769828 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: 8.553 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -142.215398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.215398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.215398 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.745 local terms energy: -104.673829 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: 11.646 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -591.440846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440846 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -165.885 Base-Backbone interact. energy: -1.880 local terms energy: -181.253461 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.703710 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -164.875 Base-Backbone interact. energy: 0.078 local terms energy: -192.636685 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -508.974804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.974804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974804 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.118 local terms energy: -182.408155 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -39.894 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: 390 Temperature: 1.050000 Total energy: -500.286956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.286956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286956 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -134.462 Base-Backbone interact. energy: 0.982 local terms energy: -163.468585 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -417.447286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.447286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.447286 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -113.770 Base-Backbone interact. energy: 0.828 local terms energy: -156.868147 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -29.267 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -455.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.467203 (E_RNA) where: Base-Base interactions energy: -291.614 where: short stacking energy: -127.686 Base-Backbone interact. energy: 3.210 local terms energy: -167.063017 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -311.005167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.005167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.005167 (E_RNA) where: Base-Base interactions energy: -176.735 where: short stacking energy: -88.225 Base-Backbone interact. energy: -1.713 local terms energy: -132.556964 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -291.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.789677 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -85.958 Base-Backbone interact. energy: 0.261 local terms energy: -123.413042 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -15.074 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: 390 Temperature: 1.300000 Total energy: -183.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.201333 (E_RNA) where: Base-Base interactions energy: -62.197 where: short stacking energy: -47.863 Base-Backbone interact. energy: -1.309 local terms energy: -119.694622 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -162.786298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.786298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.786298 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -41.056 Base-Backbone interact. energy: 0.588 local terms energy: -120.081945 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: 6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -591.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637634 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.597 local terms energy: -191.622465 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -588.008238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008238 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -158.882 Base-Backbone interact. energy: 2.176 local terms energy: -189.951475 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.173 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -515.460302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.460302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.460302 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.312 local terms energy: -178.507300 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -521.023455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023455 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -141.225 Base-Backbone interact. energy: 0.719 local terms energy: -181.359919 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -447.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626642 (E_RNA) where: Base-Base interactions energy: -291.738 where: short stacking energy: -133.997 Base-Backbone interact. energy: 0.609 local terms energy: -156.497643 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -27.811 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -459.787332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.787332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.787332 (E_RNA) where: Base-Base interactions energy: -290.217 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.310 local terms energy: -169.260330 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -291.543187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543187 (E_RNA) where: Base-Base interactions energy: -155.654 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.511 local terms energy: -135.378292 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -11.787 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -286.441871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.441871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.441871 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -59.196 Base-Backbone interact. energy: -1.022 local terms energy: -131.318085 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -165.448104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.448104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.448104 (E_RNA) where: Base-Base interactions energy: -59.749 where: short stacking energy: -52.546 Base-Backbone interact. energy: -1.057 local terms energy: -104.642212 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -13.202 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -162.139684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.139684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.139684 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.214 local terms energy: -105.748293 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.165598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165598 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -153.643 Base-Backbone interact. energy: -1.392 local terms energy: -195.571407 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742343 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.565 local terms energy: -193.520464 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -50.618 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -545.999990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999990 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.364 local terms energy: -179.944768 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -495.860679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.860679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860679 (E_RNA) where: Base-Base interactions energy: -324.267 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.072 local terms energy: -171.521257 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -45.122 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -461.892800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892800 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.415 local terms energy: -165.955685 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -425.376951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.376951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.376951 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -119.207 Base-Backbone interact. energy: 0.022 local terms energy: -155.463080 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -299.593549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.593549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.593549 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -87.988 Base-Backbone interact. energy: 0.271 local terms energy: -132.656264 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -12.419 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -284.412358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.412358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.412358 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.592 local terms energy: -130.621285 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -11.051 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -172.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.212785 (E_RNA) where: Base-Base interactions energy: -57.599 where: short stacking energy: -54.744 Base-Backbone interact. energy: -0.221 local terms energy: -114.392841 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -174.756309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.756309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.756309 (E_RNA) where: Base-Base interactions energy: -67.558 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.345 local terms energy: -106.853017 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -1.328 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.377939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377939 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -145.961 Base-Backbone interact. energy: -2.178 local terms energy: -197.944824 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -52.318 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -584.207279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207279 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.591 local terms energy: -187.414842 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -565.648033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648033 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -149.479 Base-Backbone interact. energy: -3.380 local terms energy: -179.940824 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -23.622 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -488.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473882 (E_RNA) where: Base-Base interactions energy: -311.512 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.066 local terms energy: -176.895316 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -40.469 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: 393 Temperature: 1.100000 Total energy: -486.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355678 (E_RNA) where: Base-Base interactions energy: -315.454 where: short stacking energy: -115.414 Base-Backbone interact. energy: -1.681 local terms energy: -169.220927 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.574 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -403.701886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.701886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.701886 (E_RNA) where: Base-Base interactions energy: -251.668 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.427 local terms energy: -151.606151 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -23.060 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -307.631209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.631209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631209 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.559 local terms energy: -114.377227 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -20.323 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -286.200906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200906 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.608 local terms energy: -142.845878 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -20.431 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -156.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.850551 (E_RNA) where: Base-Base interactions energy: -44.566 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.430 local terms energy: -111.854966 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.031 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -150.537111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.537111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.537111 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.624 local terms energy: -105.223010 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: 2.477 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -592.449785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449785 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.530 local terms energy: -188.448170 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -48.064 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -576.514574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514574 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.290 local terms energy: -184.361645 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -541.913749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.913749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.913749 (E_RNA) where: Base-Base interactions energy: -352.791 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.113 local terms energy: -189.009711 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -45.368 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -480.314988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.314988 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -136.261 Base-Backbone interact. energy: 0.620 local terms energy: -169.511907 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -475.259820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.259820 (E_RNA) where: Base-Base interactions energy: -302.233 where: short stacking energy: -123.812 Base-Backbone interact. energy: -1.782 local terms energy: -171.244362 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -398.688204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.688204 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.612 local terms energy: -148.114787 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -32.981 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -305.357054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.357054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.357054 (E_RNA) where: Base-Base interactions energy: -167.556 where: short stacking energy: -77.630 Base-Backbone interact. energy: 0.074 local terms energy: -137.874919 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -11.752 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -278.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.131711 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -81.415 Base-Backbone interact. energy: -1.627 local terms energy: -119.364897 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -12.281 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -202.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.763040 (E_RNA) where: Base-Base interactions energy: -77.060 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.554 local terms energy: -125.149005 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -148.622942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.622942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.622942 (E_RNA) where: Base-Base interactions energy: -54.808 where: short stacking energy: -39.270 Base-Backbone interact. energy: 0.712 local terms energy: -94.527015 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163566 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -163.569 Base-Backbone interact. energy: 0.808 local terms energy: -193.520655 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.542 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -580.405814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405814 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -153.196 Base-Backbone interact. energy: -1.288 local terms energy: -192.585418 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -26.457 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -562.119872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119872 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.369 local terms energy: -184.865464 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -48.818 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -496.323263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323263 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.392 local terms energy: -183.876369 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -468.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.574683 (E_RNA) where: Base-Base interactions energy: -296.281 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.413 local terms energy: -171.880330 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -43.144 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -422.319729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.319729 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.686 local terms energy: -164.478567 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -34.757 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -327.575719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.575719 (E_RNA) where: Base-Base interactions energy: -190.237 where: short stacking energy: -91.427 Base-Backbone interact. energy: 1.545 local terms energy: -138.883307 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -19.628 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -302.201078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.201078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.201078 (E_RNA) where: Base-Base interactions energy: -160.668 where: short stacking energy: -86.600 Base-Backbone interact. energy: 1.381 local terms energy: -142.913859 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -23.484 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -163.291634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.291634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.291634 (E_RNA) where: Base-Base interactions energy: -75.941 where: short stacking energy: -50.194 Base-Backbone interact. energy: 3.320 local terms energy: -90.670429 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 2.606 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -153.854512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.854512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.854512 (E_RNA) where: Base-Base interactions energy: -60.214 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.779 local terms energy: -92.860715 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.729076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729076 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -157.570 Base-Backbone interact. energy: 1.030 local terms energy: -189.840198 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.842 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -581.234593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234593 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -149.833 Base-Backbone interact. energy: -1.320 local terms energy: -182.893338 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -501.777687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.777687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777687 (E_RNA) where: Base-Base interactions energy: -327.814 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.215 local terms energy: -173.748541 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.697 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -519.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108864 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.273 local terms energy: -164.339019 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -37.479 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -477.622853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622853 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.956 local terms energy: -160.651493 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.188 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -410.336142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.336142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.336142 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.208 local terms energy: -156.242461 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -302.945460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.945460 (E_RNA) where: Base-Base interactions energy: -177.854 where: short stacking energy: -85.646 Base-Backbone interact. energy: 3.281 local terms energy: -128.372819 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -288.789418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.789418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789418 (E_RNA) where: Base-Base interactions energy: -159.913 where: short stacking energy: -73.868 Base-Backbone interact. energy: 1.104 local terms energy: -129.980268 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -177.880883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.880883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.880883 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -41.497 Base-Backbone interact. energy: -1.353 local terms energy: -105.108406 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: 3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -152.043242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.043242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.043242 (E_RNA) where: Base-Base interactions energy: -57.063 where: short stacking energy: -37.375 Base-Backbone interact. energy: -1.223 local terms energy: -93.757111 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: 5.043 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -601.823783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823783 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.553 local terms energy: -192.595914 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -22.873 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -589.897444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897444 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -148.677 Base-Backbone interact. energy: -2.189 local terms energy: -181.131104 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -505.005709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.005709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005709 (E_RNA) where: Base-Base interactions energy: -319.071 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.468 local terms energy: -185.466095 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -37.510 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -502.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.654304 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.327 local terms energy: -173.743983 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -33.962 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -467.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433905 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -120.240 Base-Backbone interact. energy: 0.936 local terms energy: -175.323020 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -414.281743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.281743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.281743 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -123.848 Base-Backbone interact. energy: 2.034 local terms energy: -152.947749 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -300.811295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.811295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.811295 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -79.418 Base-Backbone interact. energy: -1.587 local terms energy: -129.225869 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -288.382753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.382753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.382753 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -87.557 Base-Backbone interact. energy: 0.652 local terms energy: -117.189812 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.669 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -174.001179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.001179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.001179 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.951 local terms energy: -114.313278 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -3.966 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -181.619238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.619238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619238 (E_RNA) where: Base-Base interactions energy: -79.856 where: short stacking energy: -63.082 Base-Backbone interact. energy: 2.814 local terms energy: -104.577594 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -21.144 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -599.895191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895191 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -164.351 Base-Backbone interact. energy: 0.306 local terms energy: -194.447105 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -50.622 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -574.523689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523689 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -150.325 Base-Backbone interact. energy: -2.429 local terms energy: -180.737162 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -542.497142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497142 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -137.155 Base-Backbone interact. energy: -1.963 local terms energy: -194.662580 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -40.536 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -489.269357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269357 (E_RNA) where: Base-Base interactions energy: -316.892 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.315 local terms energy: -172.062186 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -478.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.556394 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.323 local terms energy: -173.493915 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -425.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.880020 (E_RNA) where: Base-Base interactions energy: -277.650 where: short stacking energy: -108.367 Base-Backbone interact. energy: -1.147 local terms energy: -147.082874 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -318.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.468719 (E_RNA) where: Base-Base interactions energy: -171.007 where: short stacking energy: -86.556 Base-Backbone interact. energy: 0.115 local terms energy: -147.576841 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -20.802 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -286.720280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.720280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720280 (E_RNA) where: Base-Base interactions energy: -163.103 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.361 local terms energy: -123.255791 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -5.672 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -191.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825190 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -57.084 Base-Backbone interact. energy: 0.111 local terms energy: -104.592451 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -150.218536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.218536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.218536 (E_RNA) where: Base-Base interactions energy: -37.333 where: short stacking energy: -30.312 Base-Backbone interact. energy: 0.695 local terms energy: -113.579831 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.587592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587592 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.543 local terms energy: -199.118130 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -573.284205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284205 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -136.023 Base-Backbone interact. energy: -1.757 local terms energy: -172.110324 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.495 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -543.554798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554798 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -149.524 Base-Backbone interact. energy: 1.526 local terms energy: -179.416725 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -45.394 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -498.583949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583949 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.116 local terms energy: -173.635018 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -457.694384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.694384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.694384 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.713 local terms energy: -155.806262 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -417.981721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.981721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.981721 (E_RNA) where: Base-Base interactions energy: -277.173 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.494 local terms energy: -140.314735 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -312.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.299909 (E_RNA) where: Base-Base interactions energy: -184.516 where: short stacking energy: -69.981 Base-Backbone interact. energy: 0.842 local terms energy: -128.625638 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -285.818579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.818579 (E_RNA) where: Base-Base interactions energy: -160.813 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.844 local terms energy: -124.161448 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -20.717 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -150.162013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.162013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.162013 (E_RNA) where: Base-Base interactions energy: -55.675 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.969 local terms energy: -93.517564 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -145.550880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.550880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.550880 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -46.636 Base-Backbone interact. energy: -0.720 local terms energy: -95.800640 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -597.154559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154559 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.806 local terms energy: -187.709197 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -559.076107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076107 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -144.305 Base-Backbone interact. energy: -1.237 local terms energy: -178.662421 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -514.476713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476713 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -132.362 Base-Backbone interact. energy: 1.616 local terms energy: -173.647021 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -484.931588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931588 (E_RNA) where: Base-Base interactions energy: -311.613 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.111 local terms energy: -173.208378 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -479.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.523889 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -133.915 Base-Backbone interact. energy: 0.574 local terms energy: -161.085799 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -420.756455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.756455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.756455 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -109.243 Base-Backbone interact. energy: -1.430 local terms energy: -132.805338 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -23.185 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -309.409824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.409824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.409824 (E_RNA) where: Base-Base interactions energy: -172.533 where: short stacking energy: -85.541 Base-Backbone interact. energy: -1.269 local terms energy: -135.607752 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -281.878780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878780 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -78.441 Base-Backbone interact. energy: -1.440 local terms energy: -122.060691 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -14.445 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -166.695282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695282 (E_RNA) where: Base-Base interactions energy: -62.059 where: short stacking energy: -44.257 Base-Backbone interact. energy: -1.292 local terms energy: -103.344402 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -172.912871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.912871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.912871 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -48.559 Base-Backbone interact. energy: -1.058 local terms energy: -118.372981 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -7.202 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435462 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.467 local terms energy: -198.981550 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -49.880 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -549.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466730 (E_RNA) where: Base-Base interactions energy: -362.436 where: short stacking energy: -138.739 Base-Backbone interact. energy: 0.226 local terms energy: -187.257435 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.868 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -563.264602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264602 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -160.506 Base-Backbone interact. energy: -2.683 local terms energy: -169.314807 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.183 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -482.428524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428524 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.789 local terms energy: -170.973896 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -476.175888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.175888 (E_RNA) where: Base-Base interactions energy: -299.851 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.568 local terms energy: -175.757018 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -419.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.923632 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.632 local terms energy: -159.760755 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -28.906 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: 401 Temperature: 1.200000 Total energy: -343.066920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.066920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066920 (E_RNA) where: Base-Base interactions energy: -204.712 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.584 local terms energy: -137.771130 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -23.958 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -287.617339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.617339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.617339 (E_RNA) where: Base-Base interactions energy: -174.264 where: short stacking energy: -85.231 Base-Backbone interact. energy: 0.679 local terms energy: -114.032188 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -173.154902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.154902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.154902 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.226 local terms energy: -111.927571 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -157.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.372948 (E_RNA) where: Base-Base interactions energy: -64.772 where: short stacking energy: -52.339 Base-Backbone interact. energy: 0.765 local terms energy: -93.366092 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.546938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546938 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.973 local terms energy: -191.742625 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -559.492300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492300 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.161 local terms energy: -183.247247 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.692 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: 402 Temperature: 1.000000 Total energy: -575.852963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852963 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -146.326 Base-Backbone interact. energy: -1.306 local terms energy: -181.589612 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -51.376 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -489.526761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526761 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -134.563 Base-Backbone interact. energy: -2.233 local terms energy: -163.851479 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -481.543438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.543438 (E_RNA) where: Base-Base interactions energy: -311.617 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.578 local terms energy: -169.348425 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.768 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -386.045515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.045515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.045515 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -94.680 Base-Backbone interact. energy: -0.906 local terms energy: -157.971906 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -23.966 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -349.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.842096 (E_RNA) where: Base-Base interactions energy: -221.927 where: short stacking energy: -81.893 Base-Backbone interact. energy: -1.073 local terms energy: -126.842163 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -282.175698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.175698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.175698 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -78.687 Base-Backbone interact. energy: -1.129 local terms energy: -123.814612 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -165.712403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.712403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.712403 (E_RNA) where: Base-Base interactions energy: -75.240 where: short stacking energy: -53.969 Base-Backbone interact. energy: 6.418 local terms energy: -96.890180 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -3.944 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -163.920529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.920529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.920529 (E_RNA) where: Base-Base interactions energy: -53.956 where: short stacking energy: -51.977 Base-Backbone interact. energy: 2.089 local terms energy: -112.054260 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -18.122 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: 403 Temperature: 0.900000 Total energy: -590.185754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185754 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.345 local terms energy: -192.911264 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -582.557262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557262 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -150.147 Base-Backbone interact. energy: -1.414 local terms energy: -197.152989 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -54.800 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: 403 Temperature: 1.000000 Total energy: -547.083982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083982 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -149.477 Base-Backbone interact. energy: -1.490 local terms energy: -181.254222 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -487.651418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651418 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.723 local terms energy: -168.845047 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -450.883665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.883665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.883665 (E_RNA) where: Base-Base interactions energy: -282.280 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.217 local terms energy: -168.386999 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -392.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.521503 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -108.267 Base-Backbone interact. energy: 0.915 local terms energy: -157.320927 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -345.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.583352 (E_RNA) where: Base-Base interactions energy: -219.050 where: short stacking energy: -89.406 Base-Backbone interact. energy: -1.089 local terms energy: -125.444511 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -278.911232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.911232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.911232 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -74.705 Base-Backbone interact. energy: 0.637 local terms energy: -130.233790 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -160.470723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.470723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.470723 (E_RNA) where: Base-Base interactions energy: -52.908 where: short stacking energy: -31.571 Base-Backbone interact. energy: -1.198 local terms energy: -106.364720 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: 2.726 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -163.650953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.650953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.650953 (E_RNA) where: Base-Base interactions energy: -63.889 where: short stacking energy: -38.048 Base-Backbone interact. energy: -1.129 local terms energy: -98.633028 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 7.138 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.652505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.652505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652505 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -161.929 Base-Backbone interact. energy: -3.064 local terms energy: -189.639488 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.112590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112590 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -167.268 Base-Backbone interact. energy: 0.495 local terms energy: -190.467023 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -46.086 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: 404 Temperature: 1.000000 Total energy: -562.473761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473761 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.584 local terms energy: -197.575219 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -471.637112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.637112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.637112 (E_RNA) where: Base-Base interactions energy: -314.236 where: short stacking energy: -129.546 Base-Backbone interact. energy: -0.352 local terms energy: -157.049969 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.820 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -471.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.868364 (E_RNA) where: Base-Base interactions energy: -297.088 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.847 local terms energy: -173.933630 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.851 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: 404 Temperature: 1.150000 Total energy: -404.295726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.295726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295726 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.726 local terms energy: -150.472614 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -350.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978792 (E_RNA) where: Base-Base interactions energy: -218.283 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.469 local terms energy: -132.225956 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -14.834 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -278.664122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.664122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.664122 (E_RNA) where: Base-Base interactions energy: -150.657 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.233 local terms energy: -127.773493 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -15.916 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -172.097239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.097239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.097239 (E_RNA) where: Base-Base interactions energy: -65.781 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.877 local terms energy: -105.438658 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -0.110 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -146.743861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.743861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.743861 (E_RNA) where: Base-Base interactions energy: -41.904 where: short stacking energy: -33.145 Base-Backbone interact. energy: 3.204 local terms energy: -108.044161 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: 6.707 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -596.658823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658823 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -157.132 Base-Backbone interact. energy: -1.338 local terms energy: -191.362090 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -583.866514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866514 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -159.825 Base-Backbone interact. energy: -1.000 local terms energy: -182.275823 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.953 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: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -539.281068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281068 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -143.233 Base-Backbone interact. energy: -1.134 local terms energy: -171.620929 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -25.115 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -483.688314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.688314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.688314 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.422 local terms energy: -168.361931 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -43.058 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -484.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.394351 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.427 local terms energy: -163.101768 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -453.459339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459339 (E_RNA) where: Base-Base interactions energy: -292.120 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.543 local terms energy: -160.796435 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -32.028 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -407.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912102 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -111.808 Base-Backbone interact. energy: 0.268 local terms energy: -142.067860 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -291.557726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.557726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.557726 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.790 local terms energy: -144.206311 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -164.003773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.003773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.003773 (E_RNA) where: Base-Base interactions energy: -62.240 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.345 local terms energy: -101.419074 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -148.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058901 (E_RNA) where: Base-Base interactions energy: -52.605 where: short stacking energy: -38.570 Base-Backbone interact. energy: 0.079 local terms energy: -95.532818 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 5.304 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -576.997732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997732 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.389 local terms energy: -187.360968 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.557 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -586.722778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722778 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -161.747 Base-Backbone interact. energy: -2.173 local terms energy: -191.159096 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.592 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: 406 Temperature: 1.000000 Total energy: -542.774876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774876 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.673 local terms energy: -182.884569 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -488.522210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.522210 (E_RNA) where: Base-Base interactions energy: -311.345 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.334 local terms energy: -176.843487 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -479.727016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.727016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727016 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.915 local terms energy: -158.834377 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -465.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.764938 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.992 local terms energy: -170.928312 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -402.197009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.197009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197009 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.031 local terms energy: -147.394612 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -28.274 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: 406 Temperature: 1.250000 Total energy: -278.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.932745 (E_RNA) where: Base-Base interactions energy: -158.602 where: short stacking energy: -70.282 Base-Backbone interact. energy: 4.182 local terms energy: -124.512344 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -10.875 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -169.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.998509 (E_RNA) where: Base-Base interactions energy: -60.043 where: short stacking energy: -43.962 Base-Backbone interact. energy: 2.272 local terms energy: -112.227675 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.195 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -160.867053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.867053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.867053 (E_RNA) where: Base-Base interactions energy: -58.308 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.017 local terms energy: -102.541382 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -4.176 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -597.667267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667267 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.267 local terms energy: -185.398275 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.711 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -585.405793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405793 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -155.118 Base-Backbone interact. energy: -1.823 local terms energy: -181.555376 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -52.468 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -532.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790740 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.128 local terms energy: -186.029054 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -497.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318045 (E_RNA) where: Base-Base interactions energy: -319.869 where: short stacking energy: -139.955 Base-Backbone interact. energy: -1.757 local terms energy: -175.691530 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -35.160 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: 407 Temperature: 1.100000 Total energy: -475.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.068077 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.843 local terms energy: -161.640682 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -452.476180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.476180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.476180 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.637 local terms energy: -146.168662 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -421.660185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.660185 (E_RNA) where: Base-Base interactions energy: -279.288 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.213 local terms energy: -142.159279 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -29.111 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -290.941277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.941277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.941277 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.586 local terms energy: -126.869261 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -10.350 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -154.635397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.635397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.635397 (E_RNA) where: Base-Base interactions energy: -61.744 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.677 local terms energy: -92.214089 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -168.575318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.575318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.575318 (E_RNA) where: Base-Base interactions energy: -58.881 where: short stacking energy: -52.861 Base-Backbone interact. energy: -1.374 local terms energy: -108.320873 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.361489 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -160.569 Base-Backbone interact. energy: -1.386 local terms energy: -199.238489 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -54.409 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -587.928173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928173 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -159.325 Base-Backbone interact. energy: -1.860 local terms energy: -186.899980 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -54.135 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -529.854497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.854497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.854497 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -135.957 Base-Backbone interact. energy: 1.335 local terms energy: -179.870395 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.013 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -489.085316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085316 (E_RNA) where: Base-Base interactions energy: -323.466 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.405 local terms energy: -165.213818 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -458.714956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.714956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.714956 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -117.260 Base-Backbone interact. energy: -1.458 local terms energy: -154.988348 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -441.205453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.205453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205453 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -116.273 Base-Backbone interact. energy: -2.490 local terms energy: -163.788082 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -399.214623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.214623 (E_RNA) where: Base-Base interactions energy: -246.402 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.961 local terms energy: -151.851216 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -18.995 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -303.248957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.248957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.248957 (E_RNA) where: Base-Base interactions energy: -174.935 where: short stacking energy: -91.993 Base-Backbone interact. energy: 0.028 local terms energy: -128.341193 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -18.535 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -157.210980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.210980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.210980 (E_RNA) where: Base-Base interactions energy: -62.647 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.732 local terms energy: -93.831815 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -1.922 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -151.400278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400278 (E_RNA) where: Base-Base interactions energy: -33.463 where: short stacking energy: -28.956 Base-Backbone interact. energy: -0.538 local terms energy: -117.399216 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -598.895171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895171 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.884 local terms energy: -186.622855 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -52.340 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -579.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530302 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.499 local terms energy: -178.902086 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -46.913 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -514.531458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.531458 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -130.806 Base-Backbone interact. energy: 0.701 local terms energy: -174.244872 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -501.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222108 (E_RNA) where: Base-Base interactions energy: -315.671 where: short stacking energy: -129.729 Base-Backbone interact. energy: -2.496 local terms energy: -183.055028 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -41.680 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: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -478.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.844913 (E_RNA) where: Base-Base interactions energy: -308.961 where: short stacking energy: -139.229 Base-Backbone interact. energy: 1.336 local terms energy: -171.220473 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -454.243027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.243027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.243027 (E_RNA) where: Base-Base interactions energy: -301.376 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.994 local terms energy: -151.872600 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -371.365979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365979 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.258 local terms energy: -141.119937 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -16.529 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: 409 Temperature: 1.250000 Total energy: -267.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665394 (E_RNA) where: Base-Base interactions energy: -139.517 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.945 local terms energy: -127.203346 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -167.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.192226 (E_RNA) where: Base-Base interactions energy: -55.367 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.981 local terms energy: -110.844456 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -146.230095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.230095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.230095 (E_RNA) where: Base-Base interactions energy: -41.284 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.618 local terms energy: -104.328817 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: 6.260 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -586.190560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190560 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -157.059 Base-Backbone interact. energy: -1.727 local terms energy: -185.924200 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -52.524 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -580.112953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112953 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -155.211 Base-Backbone interact. energy: -2.886 local terms energy: -190.872797 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.802 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -515.940340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.940340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.940340 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -141.087 Base-Backbone interact. energy: -1.230 local terms energy: -183.034620 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -45.660 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -502.093655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093655 (E_RNA) where: Base-Base interactions energy: -332.873 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.258 local terms energy: -168.962867 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -481.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268051 (E_RNA) where: Base-Base interactions energy: -309.825 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.702 local terms energy: -170.740913 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -457.029894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.029894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.029894 (E_RNA) where: Base-Base interactions energy: -294.057 where: short stacking energy: -120.352 Base-Backbone interact. energy: 1.271 local terms energy: -164.244274 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -31.633 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: 410 Temperature: 1.200000 Total energy: -383.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331039 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.498 local terms energy: -147.127314 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -276.527450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.527450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.527450 (E_RNA) where: Base-Base interactions energy: -157.737 where: short stacking energy: -78.191 Base-Backbone interact. energy: 0.141 local terms energy: -118.930609 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -11.501 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -185.170751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.170751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.170751 (E_RNA) where: Base-Base interactions energy: -76.729 where: short stacking energy: -42.233 Base-Backbone interact. energy: -2.074 local terms energy: -106.367478 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 9.373 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -155.463810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.463810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.463810 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.081 local terms energy: -111.743830 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: 1.217 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -597.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408236 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.845 local terms energy: -197.274695 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.404 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -589.187428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187428 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -152.952 Base-Backbone interact. energy: -2.593 local terms energy: -180.302551 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -539.720112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.720112 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -146.866 Base-Backbone interact. energy: 2.413 local terms energy: -187.908327 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -41.641 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -535.288639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288639 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -145.267 Base-Backbone interact. energy: 1.250 local terms energy: -176.081335 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.149 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -458.477478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.477478 (E_RNA) where: Base-Base interactions energy: -292.379 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.575 local terms energy: -165.523330 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -420.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.985745 (E_RNA) where: Base-Base interactions energy: -270.852 where: short stacking energy: -113.481 Base-Backbone interact. energy: -1.028 local terms energy: -149.106268 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -447.230199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230199 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.734 local terms energy: -151.485798 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -29.941 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -292.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887685 (E_RNA) where: Base-Base interactions energy: -144.571 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.305 local terms energy: -148.011789 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -23.210 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -167.999684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.999684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.999684 (E_RNA) where: Base-Base interactions energy: -52.401 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.169 local terms energy: -115.429244 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -171.506518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.506518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.506518 (E_RNA) where: Base-Base interactions energy: -60.007 where: short stacking energy: -43.049 Base-Backbone interact. energy: 0.947 local terms energy: -112.446400 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 3.903 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.246790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246790 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -154.305 Base-Backbone interact. energy: -2.238 local terms energy: -184.656711 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.677 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -586.024051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024051 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.278 local terms energy: -194.236268 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -51.093 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -521.861344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.861344 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.287 local terms energy: -162.439059 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -40.051 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -518.974145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974145 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -143.840 Base-Backbone interact. energy: -1.387 local terms energy: -190.612169 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -47.446 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -473.503220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503220 (E_RNA) where: Base-Base interactions energy: -301.260 where: short stacking energy: -130.491 Base-Backbone interact. energy: -1.701 local terms energy: -170.542538 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -41.923 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -458.195633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.195633 (E_RNA) where: Base-Base interactions energy: -292.834 where: short stacking energy: -121.115 Base-Backbone interact. energy: 0.194 local terms energy: -165.555654 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -438.863255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.863255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.863255 (E_RNA) where: Base-Base interactions energy: -291.918 where: short stacking energy: -104.380 Base-Backbone interact. energy: 2.640 local terms energy: -149.585337 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -23.023 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -297.308412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.308412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.308412 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -84.875 Base-Backbone interact. energy: 2.703 local terms energy: -120.233081 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -167.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.457151 (E_RNA) where: Base-Base interactions energy: -50.945 where: short stacking energy: -45.169 Base-Backbone interact. energy: -0.015 local terms energy: -116.497619 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -170.101784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101784 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -46.351 Base-Backbone interact. energy: 0.839 local terms energy: -124.080163 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.629839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.629839 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.789 local terms energy: -194.959530 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -48.354 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -533.229375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229375 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -139.051 Base-Backbone interact. energy: -1.728 local terms energy: -183.865266 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -41.378 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -581.429866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429866 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.454 local terms energy: -182.457073 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -509.342441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.342441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342441 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.330 local terms energy: -177.358431 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.647 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: 413 Temperature: 1.100000 Total energy: -471.147333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.147333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.147333 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.212 local terms energy: -171.436491 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -452.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.043337 (E_RNA) where: Base-Base interactions energy: -290.271 where: short stacking energy: -127.297 Base-Backbone interact. energy: -1.054 local terms energy: -160.718778 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.591 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -434.563600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.563600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.563600 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -117.457 Base-Backbone interact. energy: -1.010 local terms energy: -160.541659 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -31.537 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: 413 Temperature: 1.250000 Total energy: -298.908330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908330 (E_RNA) where: Base-Base interactions energy: -183.179 where: short stacking energy: -86.856 Base-Backbone interact. energy: 1.566 local terms energy: -117.295942 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -10.158 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -180.970392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.970392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.970392 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.222 local terms energy: -116.315025 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -3.107 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -152.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.391675 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -38.947 Base-Backbone interact. energy: -0.307 local terms energy: -104.049702 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 2.249 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -595.717619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.717619 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -161.482 Base-Backbone interact. energy: -2.214 local terms energy: -175.998448 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.636 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -533.862504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.862504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862504 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -145.188 Base-Backbone interact. energy: -1.364 local terms energy: -178.908560 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -564.806858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806858 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.175 local terms energy: -179.706959 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -497.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.249406 (E_RNA) where: Base-Base interactions energy: -333.082 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.514 local terms energy: -163.653660 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -449.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923896 (E_RNA) where: Base-Base interactions energy: -288.707 where: short stacking energy: -121.900 Base-Backbone interact. energy: 0.349 local terms energy: -161.565705 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -455.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.554590 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.417 local terms energy: -174.327389 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -402.767560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.767560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.767560 (E_RNA) where: Base-Base interactions energy: -255.140 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.546 local terms energy: -147.081766 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -305.000797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.000797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.000797 (E_RNA) where: Base-Base interactions energy: -171.681 where: short stacking energy: -74.937 Base-Backbone interact. energy: 0.747 local terms energy: -134.067100 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -13.624 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -156.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.130607 (E_RNA) where: Base-Base interactions energy: -52.073 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.416 local terms energy: -103.642263 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: 6.576 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -159.680577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.680577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.680577 (E_RNA) where: Base-Base interactions energy: -50.947 where: short stacking energy: -44.504 Base-Backbone interact. energy: -2.081 local terms energy: -106.652998 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 6.270 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -598.332206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332206 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -159.445 Base-Backbone interact. energy: 0.162 local terms energy: -187.068342 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -52.082 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -577.756827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756827 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.239 local terms energy: -177.467021 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -522.064444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064444 (E_RNA) where: Base-Base interactions energy: -359.238 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.206 local terms energy: -162.621017 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -505.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732775 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -143.766 Base-Backbone interact. energy: 0.090 local terms energy: -170.322258 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -441.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.082235 (E_RNA) where: Base-Base interactions energy: -270.037 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.034 local terms energy: -171.010968 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.663 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -452.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.315476 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.910 local terms energy: -175.747460 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -401.114380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.114380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.114380 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -99.803 Base-Backbone interact. energy: 0.718 local terms energy: -145.822593 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -25.843 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -308.273673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.273673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.273673 (E_RNA) where: Base-Base interactions energy: -185.877 where: short stacking energy: -76.748 Base-Backbone interact. energy: 0.433 local terms energy: -122.829420 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -10.980 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -175.364381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.364381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.364381 (E_RNA) where: Base-Base interactions energy: -52.405 where: short stacking energy: -47.200 Base-Backbone interact. energy: -1.370 local terms energy: -121.588637 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -149.236858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.236858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.236858 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -42.786 Base-Backbone interact. energy: -0.532 local terms energy: -103.565786 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -598.950782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950782 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.274 local terms energy: -197.408961 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.002 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: 416 Temperature: 0.950000 Total energy: -579.678217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678217 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.848 local terms energy: -184.300218 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -53.009 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -505.398841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.398841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.398841 (E_RNA) where: Base-Base interactions energy: -339.028 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.268 local terms energy: -166.103280 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -38.072 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -520.006471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006471 (E_RNA) where: Base-Base interactions energy: -350.412 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.799 local terms energy: -168.794597 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -32.085 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -468.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.383322 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -132.228 Base-Backbone interact. energy: 0.321 local terms energy: -155.237560 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -448.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911270 (E_RNA) where: Base-Base interactions energy: -294.186 where: short stacking energy: -111.443 Base-Backbone interact. energy: -2.401 local terms energy: -152.324565 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -27.893 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -417.583072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.583072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.583072 (E_RNA) where: Base-Base interactions energy: -270.009 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.710 local terms energy: -146.863389 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -337.099348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099348 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -81.934 Base-Backbone interact. energy: -1.179 local terms energy: -131.181730 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -165.933492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.933492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.933492 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.030 local terms energy: -117.408864 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -176.722446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.722446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.722446 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -55.138 Base-Backbone interact. energy: 0.519 local terms energy: -116.367514 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -603.198767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198767 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -158.400 Base-Backbone interact. energy: -1.804 local terms energy: -200.238451 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -51.859 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.812921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812921 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.615 local terms energy: -192.594962 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.723 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -516.968099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968099 (E_RNA) where: Base-Base interactions energy: -339.608 where: short stacking energy: -136.514 Base-Backbone interact. energy: -1.371 local terms energy: -175.989593 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -38.786 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -540.598819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598819 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.702 local terms energy: -175.865270 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -453.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.367320 (E_RNA) where: Base-Base interactions energy: -289.813 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.058 local terms energy: -163.496106 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -31.527 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -406.544951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.544951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.544951 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.643 local terms energy: -137.198779 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -457.026879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.026879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026879 (E_RNA) where: Base-Base interactions energy: -305.836 where: short stacking energy: -130.114 Base-Backbone interact. energy: 1.770 local terms energy: -152.961150 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -275.303293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.303293 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -69.266 Base-Backbone interact. energy: 0.532 local terms energy: -126.990748 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -168.508340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.508340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.508340 (E_RNA) where: Base-Base interactions energy: -48.137 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.461 local terms energy: -119.909710 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -162.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.868069 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.509 local terms energy: -99.230309 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -598.344024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344024 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.936 local terms energy: -185.610966 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -591.575580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575580 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -166.856 Base-Backbone interact. energy: 0.010 local terms energy: -187.229770 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -53.793 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -532.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896326 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.573 local terms energy: -177.267196 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -44.189 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -520.336167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.336167 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.304 local terms energy: -176.826975 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -453.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.505590 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -130.532 Base-Backbone interact. energy: 0.283 local terms energy: -182.444602 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -43.877 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -414.204451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.204451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204451 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.723 local terms energy: -149.797928 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -444.641037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641037 (E_RNA) where: Base-Base interactions energy: -278.120 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.212 local terms energy: -166.309076 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -302.574031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.574031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.574031 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -97.426 Base-Backbone interact. energy: 0.719 local terms energy: -112.133310 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -174.200353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200353 (E_RNA) where: Base-Base interactions energy: -62.677 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.767 local terms energy: -110.756130 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -157.435469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.435469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.435469 (E_RNA) where: Base-Base interactions energy: -44.188 where: short stacking energy: -36.341 Base-Backbone interact. energy: -1.681 local terms energy: -111.566265 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -595.524333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524333 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -160.782 Base-Backbone interact. energy: -2.417 local terms energy: -191.586815 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.760 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -571.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367650 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.399 local terms energy: -190.672266 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.465 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -533.398745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.398745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398745 (E_RNA) where: Base-Base interactions energy: -350.515 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.570 local terms energy: -182.314433 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -42.822 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -512.037473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.037473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037473 (E_RNA) where: Base-Base interactions energy: -338.122 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.139 local terms energy: -173.776306 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -43.929 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -463.576912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.576912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.576912 (E_RNA) where: Base-Base interactions energy: -298.687 where: short stacking energy: -132.005 Base-Backbone interact. energy: 0.563 local terms energy: -165.453580 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -446.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.398764 (E_RNA) where: Base-Base interactions energy: -299.913 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.533 local terms energy: -144.953387 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -413.998019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.998019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.998019 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.623 local terms energy: -145.711026 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -31.147 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -285.762791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.762791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.762791 (E_RNA) where: Base-Base interactions energy: -157.043 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.988 local terms energy: -127.731281 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -159.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.206312 (E_RNA) where: Base-Base interactions energy: -60.984 where: short stacking energy: -53.103 Base-Backbone interact. energy: 0.651 local terms energy: -98.873528 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: 3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -143.611841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.611841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.611841 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -35.046 Base-Backbone interact. energy: -3.111 local terms energy: -97.879293 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: 9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.501086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501086 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -164.594 Base-Backbone interact. energy: -2.461 local terms energy: -187.417222 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -592.036775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036775 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.216 local terms energy: -180.688111 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -540.251710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251710 (E_RNA) where: Base-Base interactions energy: -354.685 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.182 local terms energy: -185.384786 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -523.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304931 (E_RNA) where: Base-Base interactions energy: -344.732 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.234 local terms energy: -178.338781 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.412 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: 420 Temperature: 1.100000 Total energy: -449.475222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.475222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.475222 (E_RNA) where: Base-Base interactions energy: -288.247 where: short stacking energy: -125.543 Base-Backbone interact. energy: 2.666 local terms energy: -163.894436 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.177 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -443.196350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.196350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196350 (E_RNA) where: Base-Base interactions energy: -301.906 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.683 local terms energy: -140.607347 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -27.248 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -379.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.056533 (E_RNA) where: Base-Base interactions energy: -235.424 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.906 local terms energy: -142.725681 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -294.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.763860 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -83.673 Base-Backbone interact. energy: -1.740 local terms energy: -136.987627 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -189.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.807747 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -59.747 Base-Backbone interact. energy: 1.611 local terms energy: -125.962603 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -156.910271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.910271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.910271 (E_RNA) where: Base-Base interactions energy: -48.567 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.464 local terms energy: -107.879555 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: 6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.502789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502789 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -157.080 Base-Backbone interact. energy: -1.011 local terms energy: -196.647085 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -596.026159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026159 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.208 local terms energy: -191.889209 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.441 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -537.650847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650847 (E_RNA) where: Base-Base interactions energy: -346.973 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.305 local terms energy: -190.372441 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -523.259936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259936 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.197 local terms energy: -183.801360 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -455.714703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.714703 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.705 local terms energy: -171.481397 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -437.349502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.349502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.349502 (E_RNA) where: Base-Base interactions energy: -294.515 where: short stacking energy: -113.715 Base-Backbone interact. energy: 0.991 local terms energy: -143.825837 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -388.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.279466 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -99.584 Base-Backbone interact. energy: 2.151 local terms energy: -150.992812 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -25.184 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -290.328833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328833 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.978 local terms energy: -129.233357 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -19.525 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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -163.776724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.776724 (E_RNA) where: Base-Base interactions energy: -57.668 where: short stacking energy: -52.062 Base-Backbone interact. energy: 0.555 local terms energy: -106.663341 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -19.109 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -147.390460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.390460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.390460 (E_RNA) where: Base-Base interactions energy: -49.735 where: short stacking energy: -48.348 Base-Backbone interact. energy: 4.355 local terms energy: -102.010345 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -3.792 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263158 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.494 local terms energy: -187.493569 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -582.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268453 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -159.030 Base-Backbone interact. energy: 0.964 local terms energy: -183.324972 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -44.440 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -527.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.081331 (E_RNA) where: Base-Base interactions energy: -356.234 where: short stacking energy: -148.030 Base-Backbone interact. energy: 0.642 local terms energy: -171.488519 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -47.175 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: 422 Temperature: 1.050000 Total energy: -538.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522122 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -143.949 Base-Backbone interact. energy: -1.367 local terms energy: -178.289976 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -461.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.088947 (E_RNA) where: Base-Base interactions energy: -282.165 where: short stacking energy: -118.243 Base-Backbone interact. energy: 3.043 local terms energy: -181.966633 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -42.042 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -446.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.809692 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.765 local terms energy: -169.042658 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -35.095 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -392.528202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.528202 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -101.472 Base-Backbone interact. energy: -1.569 local terms energy: -122.736561 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -303.792409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792409 (E_RNA) where: Base-Base interactions energy: -173.719 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.382 local terms energy: -129.691631 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -9.615 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -153.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.898772 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -35.851 Base-Backbone interact. energy: 0.420 local terms energy: -111.377867 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: 7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -155.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.981685 (E_RNA) where: Base-Base interactions energy: -56.773 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.836 local terms energy: -98.372301 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 2.866 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -580.088385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088385 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.596 local terms energy: -181.998882 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.676 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -582.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324676 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.588 local terms energy: -187.905848 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.788 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -540.350538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350538 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.323 local terms energy: -174.729176 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -528.891178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891178 (E_RNA) where: Base-Base interactions energy: -343.732 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.027 local terms energy: -185.132787 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -455.884834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.884834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.884834 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -113.739 Base-Backbone interact. energy: -1.722 local terms energy: -166.285609 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.428 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -439.217465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.217465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217465 (E_RNA) where: Base-Base interactions energy: -276.233 where: short stacking energy: -118.491 Base-Backbone interact. energy: 3.073 local terms energy: -166.057000 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -38.757 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -430.293871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.293871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.293871 (E_RNA) where: Base-Base interactions energy: -279.034 where: short stacking energy: -112.105 Base-Backbone interact. energy: -1.053 local terms energy: -150.206953 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -298.055141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.055141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.055141 (E_RNA) where: Base-Base interactions energy: -156.672 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.574 local terms energy: -140.808692 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -147.244522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.244522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244522 (E_RNA) where: Base-Base interactions energy: -48.706 where: short stacking energy: -38.252 Base-Backbone interact. energy: -1.708 local terms energy: -96.830359 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: 2.971 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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -153.688530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.688530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.688530 (E_RNA) where: Base-Base interactions energy: -57.532 where: short stacking energy: -37.407 Base-Backbone interact. energy: 0.234 local terms energy: -96.391048 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: 5.155 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -592.738897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738897 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.685 local terms energy: -185.014313 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -29.244 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -555.700960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.700960 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.001 local terms energy: -184.644106 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -539.770526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770526 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -134.418 Base-Backbone interact. energy: -0.184 local terms energy: -184.304185 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -526.457609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457609 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -134.085 Base-Backbone interact. energy: -2.285 local terms energy: -169.555950 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -466.940938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.940938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.940938 (E_RNA) where: Base-Base interactions energy: -292.066 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.607 local terms energy: -174.268267 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -41.745 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -438.793397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.793397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.793397 (E_RNA) where: Base-Base interactions energy: -289.201 where: short stacking energy: -115.910 Base-Backbone interact. energy: 1.812 local terms energy: -151.404342 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -439.522050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.522050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522050 (E_RNA) where: Base-Base interactions energy: -287.133 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.039 local terms energy: -152.349217 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.192 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -295.690258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690258 (E_RNA) where: Base-Base interactions energy: -181.742 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.614 local terms energy: -113.334574 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -13.577 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -163.543254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543254 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -52.797 Base-Backbone interact. energy: -1.048 local terms energy: -109.698340 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -2.527 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -173.941027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.941027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.941027 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.896 local terms energy: -111.755657 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: 4.415 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538375 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -169.108 Base-Backbone interact. energy: -1.687 local terms energy: -196.775272 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -49.590 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -597.986347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986347 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.752 local terms energy: -189.544883 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -546.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307989 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.993 local terms energy: -178.236870 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -526.535544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.535544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.535544 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.667 local terms energy: -179.967533 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -42.743 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -451.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730901 (E_RNA) where: Base-Base interactions energy: -299.343 where: short stacking energy: -129.093 Base-Backbone interact. energy: 0.110 local terms energy: -152.497847 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -34.332 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: 425 Temperature: 1.150000 Total energy: -488.303048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303048 (E_RNA) where: Base-Base interactions energy: -323.866 where: short stacking energy: -130.823 Base-Backbone interact. energy: -1.919 local terms energy: -162.518458 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -425.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.664239 (E_RNA) where: Base-Base interactions energy: -293.636 where: short stacking energy: -122.000 Base-Backbone interact. energy: -1.239 local terms energy: -130.788852 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -291.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.547184 (E_RNA) where: Base-Base interactions energy: -166.206 where: short stacking energy: -78.542 Base-Backbone interact. energy: 0.743 local terms energy: -126.083978 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -13.939 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -170.625697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.625697 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -35.789 Base-Backbone interact. energy: -1.713 local terms energy: -108.214165 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: 7.383 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -152.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.812614 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -39.128 Base-Backbone interact. energy: 0.227 local terms energy: -91.813657 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.725 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.932968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932968 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.768 local terms energy: -200.993111 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.950 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -584.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596174 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.382 local terms energy: -179.778872 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.105 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -547.809693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.809693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.809693 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.213 local terms energy: -172.838181 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -42.014 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -504.440217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.440217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440217 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -135.837 Base-Backbone interact. energy: -1.329 local terms energy: -165.237074 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.058 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -477.464973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.464973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.464973 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -119.617 Base-Backbone interact. energy: 0.320 local terms energy: -161.672415 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -35.571 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -445.267729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.267729 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -119.603 Base-Backbone interact. energy: -1.223 local terms energy: -164.782381 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.623 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -462.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.850948 (E_RNA) where: Base-Base interactions energy: -293.063 where: short stacking energy: -123.265 Base-Backbone interact. energy: 0.625 local terms energy: -170.413541 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.589 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -291.840995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.840995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.840995 (E_RNA) where: Base-Base interactions energy: -181.974 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.895 local terms energy: -108.972293 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -161.947949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.947949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.947949 (E_RNA) where: Base-Base interactions energy: -53.944 where: short stacking energy: -36.221 Base-Backbone interact. energy: 1.047 local terms energy: -109.050606 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: 3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -150.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544319 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.803 local terms energy: -102.570285 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: 9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.310466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310466 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -163.986 Base-Backbone interact. energy: -2.019 local terms energy: -201.392338 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.989365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989365 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.795 local terms energy: -198.200483 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -527.156109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.156109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156109 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.440 local terms energy: -176.143363 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -40.694 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -494.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.207201 (E_RNA) where: Base-Base interactions energy: -324.820 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.278 local terms energy: -169.108961 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -41.446 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -447.727016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.727016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.727016 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -114.648 Base-Backbone interact. energy: -1.608 local terms energy: -149.353378 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -444.476891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.476891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.476891 (E_RNA) where: Base-Base interactions energy: -282.407 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.113 local terms energy: -160.956577 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -28.357 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -431.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.638277 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.306 local terms energy: -158.031591 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -29.787 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -298.440909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.440909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.440909 (E_RNA) where: Base-Base interactions energy: -172.171 where: short stacking energy: -87.068 Base-Backbone interact. energy: 0.642 local terms energy: -126.911940 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -159.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.115581 (E_RNA) where: Base-Base interactions energy: -48.241 where: short stacking energy: -40.661 Base-Backbone interact. energy: 1.882 local terms energy: -112.757325 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: 3.566 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -172.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.216426 (E_RNA) where: Base-Base interactions energy: -57.660 where: short stacking energy: -52.522 Base-Backbone interact. energy: 1.316 local terms energy: -115.872651 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.097051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097051 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -159.790 Base-Backbone interact. energy: -1.046 local terms energy: -191.115634 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -51.650 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: 428 Temperature: 0.950000 Total energy: -584.843678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843678 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.681 local terms energy: -185.547297 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -527.977099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.977099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977099 (E_RNA) where: Base-Base interactions energy: -354.240 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.484 local terms energy: -173.253000 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -38.660 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -516.010096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010096 (E_RNA) where: Base-Base interactions energy: -343.569 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.393 local terms energy: -172.047744 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -463.531843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531843 (E_RNA) where: Base-Base interactions energy: -307.468 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.146 local terms energy: -155.918098 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.593 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -461.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.292825 (E_RNA) where: Base-Base interactions energy: -299.561 where: short stacking energy: -129.994 Base-Backbone interact. energy: 0.004 local terms energy: -161.735009 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -396.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.215604 (E_RNA) where: Base-Base interactions energy: -242.722 where: short stacking energy: -102.798 Base-Backbone interact. energy: -1.084 local terms energy: -152.409901 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -295.397509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.397509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397509 (E_RNA) where: Base-Base interactions energy: -171.044 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.428 local terms energy: -123.925850 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -163.819384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.819384 (E_RNA) where: Base-Base interactions energy: -59.075 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.142 local terms energy: -104.601978 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -154.901364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.901364 (E_RNA) where: Base-Base interactions energy: -57.604 where: short stacking energy: -40.580 Base-Backbone interact. energy: -1.030 local terms energy: -96.267176 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -605.435796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435796 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -154.757 Base-Backbone interact. energy: -1.230 local terms energy: -192.935836 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -53.072 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -558.141740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141740 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -150.460 Base-Backbone interact. energy: 1.602 local terms energy: -183.565134 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -576.347191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347191 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -152.695 Base-Backbone interact. energy: -1.876 local terms energy: -182.870707 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.596 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -507.326373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.326373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326373 (E_RNA) where: Base-Base interactions energy: -332.616 where: short stacking energy: -124.613 Base-Backbone interact. energy: -1.106 local terms energy: -173.604224 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -38.660 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -460.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961849 (E_RNA) where: Base-Base interactions energy: -306.477 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.657 local terms energy: -153.827962 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.259 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -400.667297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667297 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.109 local terms energy: -146.567077 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -31.857 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: 429 Temperature: 1.200000 Total energy: -429.109093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.109093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.109093 (E_RNA) where: Base-Base interactions energy: -282.517 where: short stacking energy: -118.931 Base-Backbone interact. energy: -1.787 local terms energy: -144.804894 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -285.789495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.789495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789495 (E_RNA) where: Base-Base interactions energy: -158.220 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.041 local terms energy: -127.528412 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -171.221196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.221196 (E_RNA) where: Base-Base interactions energy: -59.647 where: short stacking energy: -51.040 Base-Backbone interact. energy: -0.983 local terms energy: -110.590754 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -140.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.649945 (E_RNA) where: Base-Base interactions energy: -33.954 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.253 local terms energy: -106.442509 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: 5.257 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -594.706415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706415 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.477 local terms energy: -190.026319 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -556.592321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592321 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.274 local terms energy: -181.270515 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845719 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.917 local terms energy: -189.270799 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -52.737 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: 430 Temperature: 1.050000 Total energy: -499.424274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.424274 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -137.384 Base-Backbone interact. energy: -1.143 local terms energy: -169.950569 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -416.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182968 (E_RNA) where: Base-Base interactions energy: -255.298 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.388 local terms energy: -160.496947 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -30.338 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -476.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.270092 (E_RNA) where: Base-Base interactions energy: -319.030 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.652 local terms energy: -156.588505 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -382.404707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404707 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -94.560 Base-Backbone interact. energy: 2.886 local terms energy: -141.116247 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -33.198 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: 430 Temperature: 1.250000 Total energy: -288.841285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.841285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.841285 (E_RNA) where: Base-Base interactions energy: -159.041 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.522 local terms energy: -129.278169 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -169.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.541535 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.690 local terms energy: -118.316006 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: 6.619 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -151.658877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.658877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658877 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -45.377 Base-Backbone interact. energy: 1.210 local terms energy: -102.050099 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.943312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943312 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.270 local terms energy: -194.007127 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -600.446007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446007 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.242 local terms energy: -192.889234 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -541.458234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458234 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.922 local terms energy: -174.766067 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -46.811 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: 431 Temperature: 1.050000 Total energy: -485.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102502 (E_RNA) where: Base-Base interactions energy: -323.969 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.378 local terms energy: -160.756338 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -36.143 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -420.634640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.634640 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -122.696 Base-Backbone interact. energy: -0.413 local terms energy: -159.386449 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -30.712 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: 431 Temperature: 1.150000 Total energy: -462.916685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.916685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916685 (E_RNA) where: Base-Base interactions energy: -298.341 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.851 local terms energy: -163.724104 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.695 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -387.401472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.401472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.401472 (E_RNA) where: Base-Base interactions energy: -238.134 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.662 local terms energy: -148.605929 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -28.015 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -294.252114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252114 (E_RNA) where: Base-Base interactions energy: -161.136 where: short stacking energy: -83.449 Base-Backbone interact. energy: 0.737 local terms energy: -133.852767 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -13.767 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -182.969521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.969521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.969521 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.753 local terms energy: -117.448116 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -154.486133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.486133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.486133 (E_RNA) where: Base-Base interactions energy: -56.331 where: short stacking energy: -26.774 Base-Backbone interact. energy: -0.709 local terms energy: -97.446083 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.071 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -592.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503493 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -158.019 Base-Backbone interact. energy: -1.827 local terms energy: -192.235115 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.111 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475624 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.219 local terms energy: -192.929992 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -24.519 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -499.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.233926 (E_RNA) where: Base-Base interactions energy: -326.001 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.372 local terms energy: -172.860556 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.671 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -540.869433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.869433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.869433 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -137.899 Base-Backbone interact. energy: -1.624 local terms energy: -177.513757 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -461.512562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.512562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512562 (E_RNA) where: Base-Base interactions energy: -308.892 where: short stacking energy: -126.911 Base-Backbone interact. energy: -1.216 local terms energy: -151.405213 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.564 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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -429.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.206357 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.576 local terms energy: -151.624551 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -34.773 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -308.078749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.078749 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.739 local terms energy: -127.988531 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -365.208597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.208597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.208597 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.808 local terms energy: -135.010181 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -19.117 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -179.908319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908319 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.766 local terms energy: -114.929455 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: 1.425 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -149.062330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.062330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.062330 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -40.815 Base-Backbone interact. energy: 2.478 local terms energy: -107.161173 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.852 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -597.676542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676542 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -157.549 Base-Backbone interact. energy: -1.255 local terms energy: -203.283542 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -57.975 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -602.033952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033952 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -157.477 Base-Backbone interact. energy: -1.378 local terms energy: -191.039023 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -53.629 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -512.069477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069477 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.643 local terms energy: -174.703433 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -35.357 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: 433 Temperature: 1.050000 Total energy: -533.981290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.981290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981290 (E_RNA) where: Base-Base interactions energy: -349.304 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.618 local terms energy: -184.059511 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -466.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.968674 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.640 local terms energy: -150.589633 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -33.732 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -419.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977658 (E_RNA) where: Base-Base interactions energy: -259.803 where: short stacking energy: -101.804 Base-Backbone interact. energy: -1.251 local terms energy: -158.924005 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -27.533 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -312.275209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.275209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275209 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.746 local terms energy: -141.276291 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -20.363 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -366.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.341296 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.256 local terms energy: -149.497394 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -18.105 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -166.146007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.146007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.146007 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -43.909 Base-Backbone interact. energy: -0.167 local terms energy: -111.045722 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -164.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793433 (E_RNA) where: Base-Base interactions energy: -57.628 where: short stacking energy: -32.093 Base-Backbone interact. energy: 0.492 local terms energy: -107.656627 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 4.383 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -590.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340767 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.386 local terms energy: -193.726235 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -51.427 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: 434 Temperature: 0.950000 Total energy: -589.319408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319408 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -157.303 Base-Backbone interact. energy: -2.594 local terms energy: -192.127633 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -539.663975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.663975 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -148.102 Base-Backbone interact. energy: 5.557 local terms energy: -185.377833 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -493.529058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.529058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529058 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -127.384 Base-Backbone interact. energy: -1.408 local terms energy: -167.752227 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -29.501 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -497.408999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.408999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.408999 (E_RNA) where: Base-Base interactions energy: -337.508 where: short stacking energy: -126.871 Base-Backbone interact. energy: -2.192 local terms energy: -157.708114 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -32.311 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -443.179710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179710 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.784 local terms energy: -163.842884 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.371 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -365.787676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.787676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.787676 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.321 local terms energy: -136.663595 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -303.254803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.254803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.254803 (E_RNA) where: Base-Base interactions energy: -189.152 where: short stacking energy: -90.560 Base-Backbone interact. energy: 2.703 local terms energy: -116.806243 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -12.586 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -163.123004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123004 (E_RNA) where: Base-Base interactions energy: -52.810 where: short stacking energy: -50.661 Base-Backbone interact. energy: 0.863 local terms energy: -111.175902 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: 6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -146.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.173841 (E_RNA) where: Base-Base interactions energy: -41.979 where: short stacking energy: -32.024 Base-Backbone interact. energy: 1.260 local terms energy: -105.455577 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.919962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919962 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -156.964 Base-Backbone interact. energy: 0.494 local terms energy: -210.479378 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -590.264631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264631 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -155.550 Base-Backbone interact. energy: 0.324 local terms energy: -178.804867 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -550.228535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.228535 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -149.276 Base-Backbone interact. energy: -1.399 local terms energy: -169.642835 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -485.882488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.882488 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.113 local terms energy: -165.394730 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -38.069 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -463.791768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.791768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.791768 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -122.006 Base-Backbone interact. energy: -1.251 local terms energy: -160.555540 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -436.369129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369129 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -118.238 Base-Backbone interact. energy: 0.254 local terms energy: -162.210457 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -34.578 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -407.532640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.532640 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.399 local terms energy: -152.884818 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -29.178 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: 435 Temperature: 1.250000 Total energy: -297.638521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.638521 (E_RNA) where: Base-Base interactions energy: -158.859 where: short stacking energy: -69.192 Base-Backbone interact. energy: 0.043 local terms energy: -138.822957 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -15.451 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -170.732063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.732063 (E_RNA) where: Base-Base interactions energy: -56.680 where: short stacking energy: -51.495 Base-Backbone interact. energy: -1.103 local terms energy: -112.948931 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -161.830640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.830640 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.609 local terms energy: -114.584957 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -17.802 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145818 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.448 local terms energy: -197.939182 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -47.476 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -588.899536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899536 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.404 local terms energy: -197.836661 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -544.805258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805258 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.346 local terms energy: -183.425475 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.368 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -497.282388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.282388 (E_RNA) where: Base-Base interactions energy: -323.350 where: short stacking energy: -135.771 Base-Backbone interact. energy: -1.491 local terms energy: -172.441073 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -40.892 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -492.287466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.287466 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -132.297 Base-Backbone interact. energy: -1.203 local terms energy: -159.373702 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -41.170 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -434.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.241428 (E_RNA) where: Base-Base interactions energy: -277.458 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.365 local terms energy: -156.419243 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -30.879 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -388.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.833800 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.804 local terms energy: -153.030779 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -23.223 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -280.709228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.709228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.709228 (E_RNA) where: Base-Base interactions energy: -150.637 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.431 local terms energy: -129.640923 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -10.588 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -160.049717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.049717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.049717 (E_RNA) where: Base-Base interactions energy: -57.202 where: short stacking energy: -34.355 Base-Backbone interact. energy: -1.375 local terms energy: -101.472902 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -155.238494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.238494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.238494 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -44.556 Base-Backbone interact. energy: 0.607 local terms energy: -107.765818 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -23.241 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.599864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599864 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -149.160 Base-Backbone interact. energy: -1.349 local terms energy: -200.519530 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -587.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.813466 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.467 local terms energy: -183.443524 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.051 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: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -533.495521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495521 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.751 local terms energy: -170.781078 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -508.069961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069961 (E_RNA) where: Base-Base interactions energy: -340.479 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.680 local terms energy: -166.910769 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -471.317216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.317216 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.491 local terms energy: -171.557107 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -39.074 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -431.512750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.512750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.512750 (E_RNA) where: Base-Base interactions energy: -282.716 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.017 local terms energy: -148.780193 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -29.381 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -379.806360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.806360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.806360 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -111.903 Base-Backbone interact. energy: 0.123 local terms energy: -137.741100 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -291.242389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.242389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.242389 (E_RNA) where: Base-Base interactions energy: -165.125 where: short stacking energy: -78.830 Base-Backbone interact. energy: 0.817 local terms energy: -126.934129 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -11.049 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -166.269857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.269857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.269857 (E_RNA) where: Base-Base interactions energy: -58.733 where: short stacking energy: -35.141 Base-Backbone interact. energy: -1.384 local terms energy: -106.152809 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -24.819 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: 437 Temperature: 1.350000 Total energy: -157.570454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.570454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.570454 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -40.209 Base-Backbone interact. energy: -0.775 local terms energy: -101.869729 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 6.173 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.707949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.707949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707949 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.409 local terms energy: -196.132718 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -53.971 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -587.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801600 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -156.020 Base-Backbone interact. energy: 0.334 local terms energy: -184.121195 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -53.365 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -544.250026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250026 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.504 local terms energy: -188.267636 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -529.856100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.856100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856100 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -145.034 Base-Backbone interact. energy: 1.059 local terms energy: -180.869593 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -39.079 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -447.007815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.007815 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -130.925 Base-Backbone interact. energy: 0.099 local terms energy: -155.887779 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -433.182280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182280 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.959 local terms energy: -150.146393 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -406.163652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.163652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.163652 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -109.818 Base-Backbone interact. energy: 0.253 local terms energy: -139.697951 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -288.075954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.075954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.075954 (E_RNA) where: Base-Base interactions energy: -155.809 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.588 local terms energy: -131.679404 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.877 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -158.431663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.431663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.431663 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -28.704 Base-Backbone interact. energy: -0.508 local terms energy: -105.155574 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -0.371 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -146.756847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.756847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.756847 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.262 local terms energy: -102.702013 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -601.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459893 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.583 local terms energy: -197.927445 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -589.534217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534217 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.011 local terms energy: -185.468843 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -554.566196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566196 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.119 local terms energy: -169.901864 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -514.037766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.037766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.037766 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.139 local terms energy: -165.666069 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -475.717512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.717512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.717512 (E_RNA) where: Base-Base interactions energy: -322.184 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.136 local terms energy: -153.397437 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -31.075 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -412.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.115871 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -101.108 Base-Backbone interact. energy: -0.468 local terms energy: -143.371285 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -22.944 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: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -393.704630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704630 (E_RNA) where: Base-Base interactions energy: -250.921 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.011 local terms energy: -142.773350 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -31.544 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -295.065639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.065639 (E_RNA) where: Base-Base interactions energy: -151.276 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.638 local terms energy: -143.151293 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -171.748101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.748101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.748101 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -49.526 Base-Backbone interact. energy: -2.156 local terms energy: -107.733870 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -1.461 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -143.765051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765051 (E_RNA) where: Base-Base interactions energy: -51.172 where: short stacking energy: -42.751 Base-Backbone interact. energy: -1.082 local terms energy: -91.511131 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: 5.274 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -588.347416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347416 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -153.965 Base-Backbone interact. energy: 0.493 local terms energy: -193.864937 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.359 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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.254423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254423 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -158.728 Base-Backbone interact. energy: -2.034 local terms energy: -195.095932 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -550.345169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345169 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -145.152 Base-Backbone interact. energy: -1.030 local terms energy: -180.074557 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -21.990 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -521.731192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731192 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -146.853 Base-Backbone interact. energy: 0.870 local terms energy: -175.612251 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -39.054 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -464.496827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.496827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496827 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.834 local terms energy: -159.244502 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -408.102895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.102895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.102895 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.864 local terms energy: -155.929673 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.472164 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.735 local terms energy: -136.478370 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -287.990175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.990175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.990175 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -74.637 Base-Backbone interact. energy: 1.957 local terms energy: -137.458075 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -17.363 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -162.184372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.184372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184372 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.723 local terms energy: -109.611804 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -177.019262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.019262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.019262 (E_RNA) where: Base-Base interactions energy: -60.913 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.501 local terms energy: -115.604916 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -15.860 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.006700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006700 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -170.006 Base-Backbone interact. energy: 0.033 local terms energy: -194.187463 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -569.669121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669121 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -158.899 Base-Backbone interact. energy: -2.045 local terms energy: -196.238117 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -46.730 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.724833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724833 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -152.794 Base-Backbone interact. energy: -1.046 local terms energy: -192.175957 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -52.798 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -527.032919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.032919 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.485 local terms energy: -167.423265 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -519.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.314091 (E_RNA) where: Base-Base interactions energy: -346.189 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.743 local terms energy: -172.381577 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -42.675 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: 441 Temperature: 1.150000 Total energy: -392.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.204602 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -111.387 Base-Backbone interact. energy: -1.295 local terms energy: -146.200968 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.998 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -391.903682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.903682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903682 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -110.819 Base-Backbone interact. energy: 2.034 local terms energy: -146.693973 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -28.221 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -297.632250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.632250 (E_RNA) where: Base-Base interactions energy: -173.541 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.978 local terms energy: -123.113314 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -155.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.779746 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.909 local terms energy: -110.913597 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: 9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -162.699374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.699374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.699374 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -48.507 Base-Backbone interact. energy: -0.655 local terms energy: -105.266148 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: 2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -595.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977321 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.531 local terms energy: -193.918682 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -57.223 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -554.245652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245652 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.615 local terms energy: -179.778486 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -16.161 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -596.905011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905011 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.793 local terms energy: -187.418970 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.102 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -523.337766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.337766 (E_RNA) where: Base-Base interactions energy: -336.358 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.137 local terms energy: -186.842535 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -495.608681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.608681 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -134.874 Base-Backbone interact. energy: -1.601 local terms energy: -168.142579 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -45.209 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -395.396369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396369 (E_RNA) where: Base-Base interactions energy: -242.419 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.403 local terms energy: -152.574010 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -29.557 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -446.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028479 (E_RNA) where: Base-Base interactions energy: -287.195 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.536 local terms energy: -158.297940 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.717 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: 442 Temperature: 1.250000 Total energy: -304.219808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.219808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.219808 (E_RNA) where: Base-Base interactions energy: -189.075 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.910 local terms energy: -114.234828 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -11.767 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -176.071139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.071139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.071139 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -49.307 Base-Backbone interact. energy: -0.134 local terms energy: -119.490404 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -4.099 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -157.672260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.672260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.672260 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -32.271 Base-Backbone interact. energy: 1.941 local terms energy: -122.205557 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 1.049 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -600.341986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341986 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -155.965 Base-Backbone interact. energy: 2.024 local terms energy: -201.154855 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -52.713 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -592.353815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353815 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -167.343 Base-Backbone interact. energy: -1.086 local terms energy: -180.342298 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.363 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -540.705016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705016 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.394 local terms energy: -169.312167 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -528.106215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.106215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.106215 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.298 local terms energy: -175.815849 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -482.926822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.926822 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -137.877 Base-Backbone interact. energy: 0.298 local terms energy: -146.823346 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -455.925939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.925939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.925939 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.609 local terms energy: -171.582116 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -383.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833827 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -94.893 Base-Backbone interact. energy: 5.419 local terms energy: -151.535742 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -280.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.826853 (E_RNA) where: Base-Base interactions energy: -162.347 where: short stacking energy: -72.466 Base-Backbone interact. energy: -2.159 local terms energy: -116.320271 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -167.295455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.295455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.295455 (E_RNA) where: Base-Base interactions energy: -60.174 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.110 local terms energy: -107.011670 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -148.262560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.262560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.262560 (E_RNA) where: Base-Base interactions energy: -43.395 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.924 local terms energy: -103.943541 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: 7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -607.848308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848308 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -164.885 Base-Backbone interact. energy: 0.062 local terms energy: -196.820962 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -50.247 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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -588.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650813 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -154.025 Base-Backbone interact. energy: 0.252 local terms energy: -195.151496 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.453 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: 444 Temperature: 1.000000 Total energy: -533.517483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517483 (E_RNA) where: Base-Base interactions energy: -352.727 where: short stacking energy: -144.219 Base-Backbone interact. energy: -1.167 local terms energy: -179.623279 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -43.945 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -530.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895621 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -140.561 Base-Backbone interact. energy: -2.288 local terms energy: -181.522595 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -492.172320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172320 (E_RNA) where: Base-Base interactions energy: -334.962 where: short stacking energy: -128.387 Base-Backbone interact. energy: 0.369 local terms energy: -157.579720 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -436.003027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.003027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.003027 (E_RNA) where: Base-Base interactions energy: -288.611 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.472 local terms energy: -146.920288 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -27.328 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -289.736339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.736339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.736339 (E_RNA) where: Base-Base interactions energy: -157.581 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.466 local terms energy: -131.689129 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -347.517938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.517938 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -82.491 Base-Backbone interact. energy: -1.085 local terms energy: -121.150971 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -194.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.771698 (E_RNA) where: Base-Base interactions energy: -83.807 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.189 local terms energy: -110.774783 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: 5.776 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -163.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.335359 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.478 local terms energy: -99.223504 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -3.179 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795466 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.699 local terms energy: -189.454686 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -586.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127991 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.657 local terms energy: -188.790554 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -522.595171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595171 (E_RNA) where: Base-Base interactions energy: -358.330 where: short stacking energy: -130.497 Base-Backbone interact. energy: 0.102 local terms energy: -164.366588 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -504.323387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323387 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.150 local terms energy: -175.048893 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -41.657 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -506.630615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.630615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.630615 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.837 local terms energy: -159.998126 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -462.811433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.811433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.811433 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.207 local terms energy: -171.341187 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -306.323310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.323310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.323310 (E_RNA) where: Base-Base interactions energy: -172.428 where: short stacking energy: -87.354 Base-Backbone interact. energy: 0.674 local terms energy: -134.568863 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -307.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.204937 (E_RNA) where: Base-Base interactions energy: -166.303 where: short stacking energy: -67.590 Base-Backbone interact. energy: -1.439 local terms energy: -139.462632 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -12.063 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -211.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.427969 (E_RNA) where: Base-Base interactions energy: -91.589 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.218 local terms energy: -119.621635 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -3.115 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -169.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771941 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -51.184 Base-Backbone interact. energy: -0.456 local terms energy: -109.404287 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -1.971 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -594.834615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834615 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -164.670 Base-Backbone interact. energy: -2.011 local terms energy: -191.166493 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -556.543900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543900 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.686 local terms energy: -180.392254 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -532.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351472 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.639 local terms energy: -176.477141 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -44.092 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -526.539041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539041 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.148 local terms energy: -176.564438 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -38.951 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -510.393056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393056 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.760 local terms energy: -169.992426 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -429.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787682 (E_RNA) where: Base-Base interactions energy: -276.757 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.421 local terms energy: -152.609499 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -25.094 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -301.054695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.054695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054695 (E_RNA) where: Base-Base interactions energy: -175.094 where: short stacking energy: -88.210 Base-Backbone interact. energy: 1.763 local terms energy: -127.724305 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -268.362568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.362568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.362568 (E_RNA) where: Base-Base interactions energy: -142.422 where: short stacking energy: -70.622 Base-Backbone interact. energy: -1.673 local terms energy: -124.267870 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -8.631 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -222.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.270137 (E_RNA) where: Base-Base interactions energy: -100.198 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.395 local terms energy: -121.677170 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -2.220 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -160.098544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.098544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.098544 (E_RNA) where: Base-Base interactions energy: -60.837 where: short stacking energy: -45.199 Base-Backbone interact. energy: -1.188 local terms energy: -98.073645 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: 4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089299 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.562 local terms energy: -201.863185 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -50.362 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -550.060582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060582 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -146.446 Base-Backbone interact. energy: 1.384 local terms energy: -185.426983 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -44.757 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -553.588180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.588180 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.387 local terms energy: -186.615823 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -32.399 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -534.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631425 (E_RNA) where: Base-Base interactions energy: -345.916 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.716 local terms energy: -187.999368 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -517.471051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471051 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.708 local terms energy: -167.811110 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.096 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -412.047075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.047075 (E_RNA) where: Base-Base interactions energy: -268.820 where: short stacking energy: -105.662 Base-Backbone interact. energy: 1.355 local terms energy: -144.582513 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -302.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.617210 (E_RNA) where: Base-Base interactions energy: -155.189 where: short stacking energy: -81.953 Base-Backbone interact. energy: -0.322 local terms energy: -147.106646 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -303.956002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.956002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.956002 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -94.147 Base-Backbone interact. energy: -1.122 local terms energy: -139.372405 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -230.604184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.604184 (E_RNA) where: Base-Base interactions energy: -100.140 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.896 local terms energy: -129.568391 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.947 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -168.568244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.568244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.568244 (E_RNA) where: Base-Base interactions energy: -64.868 where: short stacking energy: -34.473 Base-Backbone interact. energy: -0.429 local terms energy: -103.271222 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 5.916 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -597.691168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691168 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.989 local terms energy: -193.614929 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.385 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: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -522.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527356 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -138.887 Base-Backbone interact. energy: -1.411 local terms energy: -170.512174 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -39.779 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -550.987090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987090 (E_RNA) where: Base-Base interactions energy: -381.420 where: short stacking energy: -157.062 Base-Backbone interact. energy: 1.852 local terms energy: -171.418549 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.107 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -522.328337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.328337 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -148.014 Base-Backbone interact. energy: 5.141 local terms energy: -175.232140 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -44.981 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: 448 Temperature: 1.100000 Total energy: -517.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756039 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.338 local terms energy: -176.199172 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -42.743 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: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -438.510019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.510019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.510019 (E_RNA) where: Base-Base interactions energy: -285.591 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.154 local terms energy: -152.765354 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -312.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.228217 (E_RNA) where: Base-Base interactions energy: -170.449 where: short stacking energy: -81.476 Base-Backbone interact. energy: 0.757 local terms energy: -142.536119 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -15.778 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -305.082504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.082504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.082504 (E_RNA) where: Base-Base interactions energy: -164.029 where: short stacking energy: -91.143 Base-Backbone interact. energy: 1.050 local terms energy: -142.103008 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -262.799121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.799121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.799121 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -84.987 Base-Backbone interact. energy: 1.495 local terms energy: -114.372210 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -8.962 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -158.734750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.734750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.734750 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.242 local terms energy: -100.442071 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -603.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682095 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -152.548 Base-Backbone interact. energy: -1.677 local terms energy: -187.778740 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -44.013 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -566.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719012 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -156.238 Base-Backbone interact. energy: -1.817 local terms energy: -182.632227 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -538.738428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.738428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738428 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -138.372 Base-Backbone interact. energy: -1.163 local terms energy: -186.255951 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -44.615 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -535.335193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335193 (E_RNA) where: Base-Base interactions energy: -340.876 where: short stacking energy: -137.020 Base-Backbone interact. energy: 0.539 local terms energy: -194.997874 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -521.251231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251231 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.139 local terms energy: -167.180519 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -470.455267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.455267 (E_RNA) where: Base-Base interactions energy: -297.608 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.188 local terms energy: -172.658918 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -22.734 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -332.273320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.273320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.273320 (E_RNA) where: Base-Base interactions energy: -193.962 where: short stacking energy: -92.272 Base-Backbone interact. energy: 0.145 local terms energy: -138.456100 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -20.349 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: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -282.109805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.109805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.109805 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -70.187 Base-Backbone interact. energy: 2.188 local terms energy: -127.376285 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -10.167 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -253.231440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.231440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.231440 (E_RNA) where: Base-Base interactions energy: -135.664 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.016 local terms energy: -117.551614 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -162.467743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.467743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.467743 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -36.028 Base-Backbone interact. energy: -2.283 local terms energy: -98.702034 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: 6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -576.488709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488709 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.984 local terms energy: -195.382490 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.123 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.331211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.331211 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -157.495 Base-Backbone interact. energy: -2.896 local terms energy: -185.395947 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -42.850 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: 450 Temperature: 1.000000 Total energy: -545.610562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610562 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.585 local terms energy: -159.122919 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -42.742 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -525.220927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220927 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -141.889 Base-Backbone interact. energy: 0.970 local terms energy: -181.584546 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -46.686 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: 450 Temperature: 1.100000 Total energy: -524.294515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294515 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.620 local terms energy: -166.993598 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -467.939448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.939448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.939448 (E_RNA) where: Base-Base interactions energy: -297.065 where: short stacking energy: -122.001 Base-Backbone interact. energy: -1.595 local terms energy: -169.280129 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -34.631 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -325.916454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.916454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.916454 (E_RNA) where: Base-Base interactions energy: -175.412 where: short stacking energy: -88.435 Base-Backbone interact. energy: 1.189 local terms energy: -151.693893 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -25.719 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -303.010390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.010390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.010390 (E_RNA) where: Base-Base interactions energy: -162.986 where: short stacking energy: -84.599 Base-Backbone interact. energy: 1.336 local terms energy: -141.360714 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -22.143 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -173.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.518223 (E_RNA) where: Base-Base interactions energy: -66.927 where: short stacking energy: -51.111 Base-Backbone interact. energy: 0.759 local terms energy: -107.350739 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -7.163 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -182.263116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.263116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.263116 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -39.502 Base-Backbone interact. energy: 0.894 local terms energy: -113.589291 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: 8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -577.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.430364 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.733 local terms energy: -189.162239 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -52.003 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -582.616428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616428 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -153.828 Base-Backbone interact. energy: -1.351 local terms energy: -178.678335 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.347 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: 451 Temperature: 1.000000 Total energy: -542.080371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080371 (E_RNA) where: Base-Base interactions energy: -353.666 where: short stacking energy: -146.325 Base-Backbone interact. energy: 0.237 local terms energy: -188.651015 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -484.239372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239372 (E_RNA) where: Base-Base interactions energy: -315.101 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.138 local terms energy: -169.000642 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -503.533355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533355 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -119.293 Base-Backbone interact. energy: -1.395 local terms energy: -176.112852 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -454.841722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.841722 (E_RNA) where: Base-Base interactions energy: -290.131 where: short stacking energy: -123.852 Base-Backbone interact. energy: -1.021 local terms energy: -163.689438 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -286.803647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803647 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -93.569 Base-Backbone interact. energy: -1.061 local terms energy: -125.771936 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -20.509 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -297.418187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.418187 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.470 local terms energy: -124.386505 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -10.333 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -152.866113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.866113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.866113 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -28.933 Base-Backbone interact. energy: 0.488 local terms energy: -96.659742 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 7.822 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -149.755319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.755319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.755319 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -32.754 Base-Backbone interact. energy: 1.998 local terms energy: -99.794938 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -592.915362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915362 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -158.347 Base-Backbone interact. energy: -1.363 local terms energy: -190.891615 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -52.231 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -562.306984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306984 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.463 local terms energy: -192.119990 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -54.206 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -549.664695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664695 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -144.617 Base-Backbone interact. energy: -1.850 local terms energy: -193.075755 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -47.823 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -483.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.541215 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -139.186 Base-Backbone interact. energy: 0.198 local terms energy: -161.627103 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -508.265498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.265498 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -136.537 Base-Backbone interact. energy: 1.349 local terms energy: -177.431571 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -453.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.979096 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.267 local terms energy: -148.137202 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -289.181134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.181134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.181134 (E_RNA) where: Base-Base interactions energy: -149.096 where: short stacking energy: -67.845 Base-Backbone interact. energy: 0.170 local terms energy: -140.255921 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -19.964 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -289.718235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718235 (E_RNA) where: Base-Base interactions energy: -149.997 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.494 local terms energy: -139.227499 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -23.719 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -156.915206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.915206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.915206 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -40.691 Base-Backbone interact. energy: -0.235 local terms energy: -115.848572 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -149.831709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.831709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.831709 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -33.653 Base-Backbone interact. energy: 1.536 local terms energy: -106.807308 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 1.223 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) out arg RESULTS//1/Hairpin-728e0d60_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE