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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/Nohairpin-afc43cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Nohairpin-afc43cab/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUUCUUUUUUAUGUUAUAU 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 1 Temperature: 1.000000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 1 Temperature: 1.100000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -150.398357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.398357 (E_RNA) where: Base-Base interactions energy: 1.757 where: short stacking energy: 1.757 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -204.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.700529 (E_RNA) where: Base-Base interactions energy: -86.398 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.163 local terms energy: -118.139442 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -201.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127521 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -63.432 Base-Backbone interact. energy: -1.595 local terms energy: -117.900050 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -193.847743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.847743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.847743 (E_RNA) where: Base-Base interactions energy: -80.709 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.092 local terms energy: -113.046994 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -173.678925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.678925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.678925 (E_RNA) where: Base-Base interactions energy: -66.734 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.218 local terms energy: -106.726676 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -14.537 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -163.042821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.042821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.042821 (E_RNA) where: Base-Base interactions energy: -60.300 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.111 local terms energy: -102.631828 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -167.215564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.215564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.215564 (E_RNA) where: Base-Base interactions energy: -80.804 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.254 local terms energy: -86.156733 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -5.752 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -153.105050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.105050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.105050 (E_RNA) where: Base-Base interactions energy: -9.610 where: short stacking energy: -9.610 Base-Backbone interact. energy: -0.000 local terms energy: -143.494671 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -32.030 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -152.065488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065488 (E_RNA) where: Base-Base interactions energy: -9.251 where: short stacking energy: -9.251 Base-Backbone interact. energy: -0.000 local terms energy: -142.814031 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -152.532717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.532717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.532717 (E_RNA) where: Base-Base interactions energy: -9.186 where: short stacking energy: -9.186 Base-Backbone interact. energy: -0.000 local terms energy: -143.346990 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -14.984 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -152.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.222452 (E_RNA) where: Base-Base interactions energy: -9.170 where: short stacking energy: -9.170 Base-Backbone interact. energy: -0.000 local terms energy: -143.052098 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -14.984 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -214.624927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624927 (E_RNA) where: Base-Base interactions energy: -105.749 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.135 local terms energy: -108.741044 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -10.258 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -236.937771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937771 (E_RNA) where: Base-Base interactions energy: -127.893 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.487 local terms energy: -108.557683 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -207.947120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.947120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947120 (E_RNA) where: Base-Base interactions energy: -105.725 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.290 local terms energy: -101.931963 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -209.292044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.292044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.292044 (E_RNA) where: Base-Base interactions energy: -110.115 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.315 local terms energy: -98.861925 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -148.893915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.893915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.893915 (E_RNA) where: Base-Base interactions energy: -51.883 where: short stacking energy: -45.236 Base-Backbone interact. energy: 0.109 local terms energy: -97.120554 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -155.833141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.833141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.833141 (E_RNA) where: Base-Base interactions energy: -64.677 where: short stacking energy: -39.100 Base-Backbone interact. energy: -0.191 local terms energy: -90.965083 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -7.769 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.706149 (E_RNA) where: Base-Base interactions energy: -55.970 where: short stacking energy: -31.308 Base-Backbone interact. energy: -1.104 local terms energy: -81.632039 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -149.977304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.977304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.977304 (E_RNA) where: Base-Base interactions energy: -69.736 where: short stacking energy: -45.722 Base-Backbone interact. energy: -0.133 local terms energy: -80.108473 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.729392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.729392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.729392 (E_RNA) where: Base-Base interactions energy: -46.157 where: short stacking energy: -36.079 Base-Backbone interact. energy: -1.078 local terms energy: -72.494284 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -11.911 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -115.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.085067 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.290 local terms energy: -79.482752 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: 8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -247.653271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.653271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.653271 (E_RNA) where: Base-Base interactions energy: -126.719 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.057 local terms energy: -120.876501 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -224.823845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.823845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.823845 (E_RNA) where: Base-Base interactions energy: -108.653 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.498 local terms energy: -115.673288 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -233.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.386791 (E_RNA) where: Base-Base interactions energy: -120.737 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.241 local terms energy: -112.408543 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -200.506249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.506249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.506249 (E_RNA) where: Base-Base interactions energy: -101.516 where: short stacking energy: -43.448 Base-Backbone interact. energy: -1.632 local terms energy: -97.358719 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -151.196992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.196992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.196992 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.349 local terms energy: -89.485560 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -140.625822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.625822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.625822 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.084 local terms energy: -89.028615 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -5.228 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -139.617360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.617360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.617360 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -28.931 Base-Backbone interact. energy: -1.229 local terms energy: -80.758812 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -127.973112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.973112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.973112 (E_RNA) where: Base-Base interactions energy: -49.042 where: short stacking energy: -39.387 Base-Backbone interact. energy: 0.343 local terms energy: -79.274857 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -114.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.722189 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -22.867 Base-Backbone interact. energy: -1.436 local terms energy: -65.682130 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: 7.059 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -113.619355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619355 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -27.584 Base-Backbone interact. energy: 2.803 local terms energy: -74.703216 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: 7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -255.182449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182449 (E_RNA) where: Base-Base interactions energy: -136.438 where: short stacking energy: -78.815 Base-Backbone interact. energy: -0.514 local terms energy: -118.230402 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -22.666 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -239.682066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.682066 (E_RNA) where: Base-Base interactions energy: -127.674 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.127 local terms energy: -111.881248 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -216.145503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145503 (E_RNA) where: Base-Base interactions energy: -132.049 where: short stacking energy: -52.409 Base-Backbone interact. energy: -1.082 local terms energy: -83.014409 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.811 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -169.605372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.605372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.605372 (E_RNA) where: Base-Base interactions energy: -85.920 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.466 local terms energy: -83.218891 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -189.774410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.774410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.774410 (E_RNA) where: Base-Base interactions energy: -94.945 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.846 local terms energy: -95.674723 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -153.266717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.266717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.266717 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -57.741 Base-Backbone interact. energy: 1.649 local terms energy: -96.190726 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -12.683 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -154.826719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.826719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.826719 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.658 local terms energy: -83.508260 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -126.912346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.912346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.912346 (E_RNA) where: Base-Base interactions energy: -38.663 where: short stacking energy: -34.632 Base-Backbone interact. energy: -1.221 local terms energy: -87.028719 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -123.232078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.232078 (E_RNA) where: Base-Base interactions energy: -31.452 where: short stacking energy: -17.611 Base-Backbone interact. energy: -0.302 local terms energy: -91.477533 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -17.462 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -124.112693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.112693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.112693 (E_RNA) where: Base-Base interactions energy: -36.036 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.570 local terms energy: -87.507051 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -257.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.139638 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.786 local terms energy: -119.755045 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -21.167 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -228.661077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661077 (E_RNA) where: Base-Base interactions energy: -136.337 where: short stacking energy: -54.008 Base-Backbone interact. energy: 0.343 local terms energy: -92.666916 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -238.750689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.750689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.750689 (E_RNA) where: Base-Base interactions energy: -115.726 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.157 local terms energy: -122.867502 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -20.246 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: 6 Temperature: 1.050000 Total energy: -230.059655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.059655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.059655 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -52.135 Base-Backbone interact. energy: -1.255 local terms energy: -98.631362 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -169.368867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.368867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.368867 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.371 local terms energy: -107.447440 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -166.069057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.069057 (E_RNA) where: Base-Base interactions energy: -87.934 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.289 local terms energy: -77.846199 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -165.916643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.916643 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.835 local terms energy: -80.924407 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: 1.834 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -131.383707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.383707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.383707 (E_RNA) where: Base-Base interactions energy: -39.463 where: short stacking energy: -38.251 Base-Backbone interact. energy: 2.500 local terms energy: -94.421045 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -14.139 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -110.328663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.328663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.328663 (E_RNA) where: Base-Base interactions energy: -32.746 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.488 local terms energy: -77.094061 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -108.514902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.514902 (E_RNA) where: Base-Base interactions energy: -27.717 where: short stacking energy: -13.471 Base-Backbone interact. energy: -0.092 local terms energy: -80.705507 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: 7.760 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -287.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.986884 (E_RNA) where: Base-Base interactions energy: -166.613 where: short stacking energy: -85.034 Base-Backbone interact. energy: 0.376 local terms energy: -121.750245 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -23.619 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -265.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.598960 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.848 local terms energy: -116.717739 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -230.119444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.119444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.119444 (E_RNA) where: Base-Base interactions energy: -128.652 where: short stacking energy: -70.743 Base-Backbone interact. energy: -0.823 local terms energy: -100.643488 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -13.127 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -252.547915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.547915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.547915 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.264 local terms energy: -110.800709 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -16.874 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: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -150.908718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.908718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.908718 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.192 local terms energy: -88.070040 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -165.829383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.829383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.829383 (E_RNA) where: Base-Base interactions energy: -76.569 where: short stacking energy: -56.211 Base-Backbone interact. energy: -0.384 local terms energy: -88.876064 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -144.432783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.432783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.432783 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.133 local terms energy: -96.419587 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -137.796719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.796719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.796719 (E_RNA) where: Base-Base interactions energy: -56.418 where: short stacking energy: -32.692 Base-Backbone interact. energy: -0.255 local terms energy: -81.123638 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -3.957 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -127.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080187 (E_RNA) where: Base-Base interactions energy: -44.063 where: short stacking energy: -33.359 Base-Backbone interact. energy: 0.796 local terms energy: -83.813432 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -113.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.481095 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.291 local terms energy: -77.240153 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -292.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191768 (E_RNA) where: Base-Base interactions energy: -167.522 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.110 local terms energy: -124.559999 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -278.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.451119 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -75.970 Base-Backbone interact. energy: 0.575 local terms energy: -118.099003 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -19.861 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -303.228723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.228723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.228723 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.290 local terms energy: -124.161223 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -263.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.374763 (E_RNA) where: Base-Base interactions energy: -145.265 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.408 local terms energy: -117.701823 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -159.504380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.504380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.504380 (E_RNA) where: Base-Base interactions energy: -64.842 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.678 local terms energy: -93.984171 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -150.204903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.204903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.204903 (E_RNA) where: Base-Base interactions energy: -66.094 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.684 local terms energy: -83.427576 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -143.532679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.532679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532679 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.403 local terms energy: -81.113535 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -124.233446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.233446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.233446 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -24.734 Base-Backbone interact. energy: 2.011 local terms energy: -73.507152 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -130.698383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.698383 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -40.276 Base-Backbone interact. energy: -0.591 local terms energy: -89.832131 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -2.568 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -113.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.694310 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.869 local terms energy: -76.491245 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: 1.764 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -297.726971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.726971 (E_RNA) where: Base-Base interactions energy: -172.025 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.399 local terms energy: -125.303230 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.641 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -318.095143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095143 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.799 local terms energy: -124.430309 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -285.332673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.332673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.332673 (E_RNA) where: Base-Base interactions energy: -181.443 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.326 local terms energy: -103.562889 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -274.210080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.210080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210080 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.619 local terms energy: -115.571326 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -22.094 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.434936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.434936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.434936 (E_RNA) where: Base-Base interactions energy: -100.224 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.830 local terms energy: -102.381707 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -20.369 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -185.759959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.759959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759959 (E_RNA) where: Base-Base interactions energy: -83.620 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.190 local terms energy: -101.949741 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -131.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.319754 (E_RNA) where: Base-Base interactions energy: -42.792 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.182 local terms energy: -88.345058 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -136.050588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.050588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.050588 (E_RNA) where: Base-Base interactions energy: -49.239 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.157 local terms energy: -86.654751 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -117.327041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.327041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.327041 (E_RNA) where: Base-Base interactions energy: -34.787 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.361 local terms energy: -82.179128 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -109.944901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.944901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.944901 (E_RNA) where: Base-Base interactions energy: -27.943 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.613 local terms energy: -81.388843 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -349.587123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.587123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.587123 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.941 local terms energy: -118.930011 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -22.343 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -296.943713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.943713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.943713 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -85.359 Base-Backbone interact. energy: 0.945 local terms energy: -121.629648 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -23.374 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -281.777809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777809 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -91.134 Base-Backbone interact. energy: 0.175 local terms energy: -131.469489 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -255.713560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.713560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.713560 (E_RNA) where: Base-Base interactions energy: -144.464 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.397 local terms energy: -110.852288 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -18.089 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -177.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.684902 (E_RNA) where: Base-Base interactions energy: -89.310 where: short stacking energy: -37.788 Base-Backbone interact. energy: 1.251 local terms energy: -89.625658 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: 0.789 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: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -158.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.241417 (E_RNA) where: Base-Base interactions energy: -57.059 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.031 local terms energy: -101.151713 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -168.865514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.865514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.865514 (E_RNA) where: Base-Base interactions energy: -84.077 where: short stacking energy: -48.138 Base-Backbone interact. energy: -0.163 local terms energy: -84.625337 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -6.383 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -121.613127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.613127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.613127 (E_RNA) where: Base-Base interactions energy: -26.615 where: short stacking energy: -22.621 Base-Backbone interact. energy: -0.448 local terms energy: -94.549205 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -121.351576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.351576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.351576 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -37.347 Base-Backbone interact. energy: 0.366 local terms energy: -78.365469 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 4.935 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -122.880441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.880441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.880441 (E_RNA) where: Base-Base interactions energy: -33.231 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.163 local terms energy: -89.486821 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -5.948 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -376.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.300671 (E_RNA) where: Base-Base interactions energy: -243.223 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.572 local terms energy: -132.505155 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.299 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -280.403664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403664 (E_RNA) where: Base-Base interactions energy: -162.438 where: short stacking energy: -91.991 Base-Backbone interact. energy: 2.328 local terms energy: -120.294347 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -305.126380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.126380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126380 (E_RNA) where: Base-Base interactions energy: -183.946 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.818 local terms energy: -120.361997 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -254.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.562856 (E_RNA) where: Base-Base interactions energy: -143.850 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.189 local terms energy: -110.523955 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -197.251105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.251105 (E_RNA) where: Base-Base interactions energy: -103.795 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.522 local terms energy: -92.934529 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -6.224 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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -138.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.513494 (E_RNA) where: Base-Base interactions energy: -63.092 where: short stacking energy: -55.085 Base-Backbone interact. energy: 0.325 local terms energy: -75.747183 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -1.361 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: 11 Temperature: 1.200000 Total energy: -149.785345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.785345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.785345 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -40.205 Base-Backbone interact. energy: 1.793 local terms energy: -103.396962 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -123.549290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.549290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.549290 (E_RNA) where: Base-Base interactions energy: -46.803 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.342 local terms energy: -76.404022 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -115.428917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.428917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.428917 (E_RNA) where: Base-Base interactions energy: -24.165 where: short stacking energy: -23.835 Base-Backbone interact. energy: 0.070 local terms energy: -91.333287 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: 3.359 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -112.088825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.088825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.088825 (E_RNA) where: Base-Base interactions energy: -32.876 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.002 local terms energy: -79.210325 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: 7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -373.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511280 (E_RNA) where: Base-Base interactions energy: -233.704 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.033 local terms energy: -139.774474 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -283.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804992 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -80.819 Base-Backbone interact. energy: 4.392 local terms energy: -126.121446 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -298.968432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.968432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.968432 (E_RNA) where: Base-Base interactions energy: -171.760 where: short stacking energy: -92.915 Base-Backbone interact. energy: 1.228 local terms energy: -128.436526 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -237.029937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.029937 (E_RNA) where: Base-Base interactions energy: -132.056 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.281 local terms energy: -104.693144 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -13.830 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -229.504872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.504872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.504872 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -70.946 Base-Backbone interact. energy: -0.250 local terms energy: -101.785619 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -13.526 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -138.649975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.649975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.649975 (E_RNA) where: Base-Base interactions energy: -51.137 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.419 local terms energy: -87.093922 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -138.720907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.720907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.720907 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.109 local terms energy: -90.122875 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -125.280977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.280977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.280977 (E_RNA) where: Base-Base interactions energy: -36.757 where: short stacking energy: -29.504 Base-Backbone interact. energy: 1.176 local terms energy: -89.700474 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: 5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -120.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.577822 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -29.365 Base-Backbone interact. energy: 2.168 local terms energy: -75.962572 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -125.017041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.017041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.017041 (E_RNA) where: Base-Base interactions energy: -45.259 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.330 local terms energy: -79.428967 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -374.993374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.993374 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.097 local terms energy: -126.137807 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.937 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -323.094384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094384 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.311 local terms energy: -125.518335 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -268.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142828 (E_RNA) where: Base-Base interactions energy: -159.163 where: short stacking energy: -74.288 Base-Backbone interact. energy: -0.566 local terms energy: -108.413778 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -244.792030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.792030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.792030 (E_RNA) where: Base-Base interactions energy: -129.953 where: short stacking energy: -64.244 Base-Backbone interact. energy: 0.254 local terms energy: -115.092906 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -15.800 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -247.676665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.676665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.676665 (E_RNA) where: Base-Base interactions energy: -136.696 where: short stacking energy: -69.974 Base-Backbone interact. energy: 0.677 local terms energy: -111.657814 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -164.166470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.166470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.166470 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.420 local terms energy: -87.791216 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -130.405002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.405002 (E_RNA) where: Base-Base interactions energy: -50.676 where: short stacking energy: -37.528 Base-Backbone interact. energy: -0.915 local terms energy: -78.813974 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -122.420324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.420324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.420324 (E_RNA) where: Base-Base interactions energy: -31.211 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.108 local terms energy: -91.100394 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -132.244206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.244206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.244206 (E_RNA) where: Base-Base interactions energy: -51.885 where: short stacking energy: -29.803 Base-Backbone interact. energy: 2.915 local terms energy: -83.274972 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -115.648685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648685 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -41.403 Base-Backbone interact. energy: 1.903 local terms energy: -73.360414 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -370.650372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.650372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650372 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.022 local terms energy: -136.655260 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -32.133 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -334.208542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208542 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.289 local terms energy: -126.906079 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.271869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.271869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.271869 (E_RNA) where: Base-Base interactions energy: -191.537 where: short stacking energy: -94.242 Base-Backbone interact. energy: -1.080 local terms energy: -123.654482 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -27.143 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -268.789618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.789618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.789618 (E_RNA) where: Base-Base interactions energy: -150.784 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.552 local terms energy: -117.453318 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -243.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.981715 (E_RNA) where: Base-Base interactions energy: -133.742 where: short stacking energy: -62.536 Base-Backbone interact. energy: 0.272 local terms energy: -110.512062 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -148.382061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.382061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.382061 (E_RNA) where: Base-Base interactions energy: -48.699 where: short stacking energy: -35.891 Base-Backbone interact. energy: -1.985 local terms energy: -97.698124 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -138.678528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.678528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.678528 (E_RNA) where: Base-Base interactions energy: -34.331 where: short stacking energy: -31.488 Base-Backbone interact. energy: -0.300 local terms energy: -104.047453 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -136.068637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.068637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.068637 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -32.859 Base-Backbone interact. energy: 0.214 local terms energy: -68.664442 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -128.352213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.352213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.352213 (E_RNA) where: Base-Base interactions energy: -43.554 where: short stacking energy: -42.525 Base-Backbone interact. energy: -0.365 local terms energy: -84.433650 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -110.877459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.877459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.877459 (E_RNA) where: Base-Base interactions energy: -33.961 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.806 local terms energy: -76.110839 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -5.925 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.130256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.130256 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.030 local terms energy: -134.385423 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -32.318 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -306.519691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519691 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.424 local terms energy: -131.586324 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -30.489 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -288.991891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.991891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.991891 (E_RNA) where: Base-Base interactions energy: -177.186 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.785 local terms energy: -111.020623 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -25.734 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -255.030291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.030291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.030291 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.786 local terms energy: -107.566651 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -246.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.047835 (E_RNA) where: Base-Base interactions energy: -127.686 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.314 local terms energy: -118.048077 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -182.939193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.939193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.939193 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.098 local terms energy: -97.142761 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -135.739994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.739994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.739994 (E_RNA) where: Base-Base interactions energy: -53.371 where: short stacking energy: -43.175 Base-Backbone interact. energy: 3.433 local terms energy: -85.801333 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -137.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.341074 (E_RNA) where: Base-Base interactions energy: -54.012 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.176 local terms energy: -83.153514 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -123.915948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.915948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.915948 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -36.760 Base-Backbone interact. energy: -0.569 local terms energy: -78.660018 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -5.430 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -112.808787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808787 (E_RNA) where: Base-Base interactions energy: -27.249 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.215 local terms energy: -85.344483 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -391.606373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.606373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.606373 (E_RNA) where: Base-Base interactions energy: -252.253 where: short stacking energy: -108.454 Base-Backbone interact. energy: 1.315 local terms energy: -140.668640 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -323.187989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187989 (E_RNA) where: Base-Base interactions energy: -186.934 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.397 local terms energy: -135.856259 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -265.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311623 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.202 local terms energy: -108.937933 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -295.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.918090 (E_RNA) where: Base-Base interactions energy: -171.111 where: short stacking energy: -78.819 Base-Backbone interact. energy: 0.747 local terms energy: -125.554320 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -232.366313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.366313 (E_RNA) where: Base-Base interactions energy: -135.488 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.098 local terms energy: -96.780420 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -16.233 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -242.631876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.631876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.631876 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -66.454 Base-Backbone interact. energy: -1.238 local terms energy: -98.694619 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -139.955549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.955549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.955549 (E_RNA) where: Base-Base interactions energy: -43.778 where: short stacking energy: -34.128 Base-Backbone interact. energy: -0.915 local terms energy: -95.261767 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -130.983154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.983154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.983154 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -26.967 Base-Backbone interact. energy: 2.161 local terms energy: -81.437374 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: 5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -129.308422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.308422 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -36.900 Base-Backbone interact. energy: -1.611 local terms energy: -77.055841 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -111.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.867689 (E_RNA) where: Base-Base interactions energy: -32.492 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.581 local terms energy: -78.795285 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -382.658386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658386 (E_RNA) where: Base-Base interactions energy: -245.544 where: short stacking energy: -106.516 Base-Backbone interact. energy: 0.266 local terms energy: -137.380979 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -320.090529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090529 (E_RNA) where: Base-Base interactions energy: -191.172 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.029 local terms energy: -128.890301 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -241.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.048897 (E_RNA) where: Base-Base interactions energy: -126.246 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.176 local terms energy: -114.626604 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -20.240 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -324.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502316 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -96.726 Base-Backbone interact. energy: 1.123 local terms energy: -134.290828 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -35.546 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -249.753152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.753152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.753152 (E_RNA) where: Base-Base interactions energy: -164.387 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.435 local terms energy: -84.931415 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -230.307810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307810 (E_RNA) where: Base-Base interactions energy: -130.133 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.238 local terms energy: -99.936610 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -12.732 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -134.751549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.751549 (E_RNA) where: Base-Base interactions energy: -59.210 where: short stacking energy: -39.989 Base-Backbone interact. energy: 0.965 local terms energy: -76.506496 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -123.008714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.008714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.008714 (E_RNA) where: Base-Base interactions energy: -44.035 where: short stacking energy: -27.015 Base-Backbone interact. energy: -1.003 local terms energy: -77.970921 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -126.432348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.432348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.432348 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -35.854 Base-Backbone interact. energy: 2.637 local terms energy: -80.479597 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -17.130 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -107.133392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.133392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.133392 (E_RNA) where: Base-Base interactions energy: -27.981 where: short stacking energy: -25.875 Base-Backbone interact. energy: -0.681 local terms energy: -78.471615 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -385.217347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217347 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -110.401 Base-Backbone interact. energy: -1.144 local terms energy: -126.206304 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -321.696514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.696514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.696514 (E_RNA) where: Base-Base interactions energy: -185.837 where: short stacking energy: -112.280 Base-Backbone interact. energy: 0.135 local terms energy: -135.994932 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -317.885296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.885296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885296 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.021 local terms energy: -113.111905 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -25.755 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -214.476563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476563 (E_RNA) where: Base-Base interactions energy: -98.320 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.341 local terms energy: -115.815647 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -243.802654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802654 (E_RNA) where: Base-Base interactions energy: -142.119 where: short stacking energy: -64.396 Base-Backbone interact. energy: 0.618 local terms energy: -102.301557 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.538 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -273.446984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.446984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.446984 (E_RNA) where: Base-Base interactions energy: -166.233 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.081 local terms energy: -107.133876 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -18.287 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -134.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.746558 (E_RNA) where: Base-Base interactions energy: -51.067 where: short stacking energy: -39.445 Base-Backbone interact. energy: 1.477 local terms energy: -85.156548 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -128.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.414868 (E_RNA) where: Base-Base interactions energy: -43.879 where: short stacking energy: -38.119 Base-Backbone interact. energy: 0.336 local terms energy: -84.871278 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -124.954702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954702 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -29.097 Base-Backbone interact. energy: -1.297 local terms energy: -84.161174 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -126.424736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.424736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.424736 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -21.026 Base-Backbone interact. energy: 2.922 local terms energy: -81.786095 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: 8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -379.708016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708016 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -108.691 Base-Backbone interact. energy: -0.536 local terms energy: -128.521654 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -332.363242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.363242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.363242 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.229 local terms energy: -126.122031 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.129 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -313.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.668282 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -93.882 Base-Backbone interact. energy: 0.476 local terms energy: -131.004163 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -270.962590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.962590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.962590 (E_RNA) where: Base-Base interactions energy: -170.003 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.745 local terms energy: -100.214906 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.446 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: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -211.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.549062 (E_RNA) where: Base-Base interactions energy: -112.658 where: short stacking energy: -52.504 Base-Backbone interact. energy: 0.248 local terms energy: -99.138826 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -14.409 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -257.792665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.792665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792665 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.360 local terms energy: -114.593422 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -135.238800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.238800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.238800 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -41.529 Base-Backbone interact. energy: 1.148 local terms energy: -90.777619 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -137.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.881692 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.248 local terms energy: -90.817866 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -119.585770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.585770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.585770 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.474 local terms energy: -73.574480 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -109.427951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.427951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.427951 (E_RNA) where: Base-Base interactions energy: -34.531 where: short stacking energy: -25.723 Base-Backbone interact. energy: 2.311 local terms energy: -77.208192 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: 2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -379.146617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.146617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146617 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.247 local terms energy: -136.313322 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -341.646453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.646453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.646453 (E_RNA) where: Base-Base interactions energy: -219.072 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.096 local terms energy: -122.478120 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -306.617478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.617478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.617478 (E_RNA) where: Base-Base interactions energy: -176.859 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.002 local terms energy: -129.756328 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -278.985455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.985455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.985455 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.111 local terms energy: -115.150157 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -216.745264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.745264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.745264 (E_RNA) where: Base-Base interactions energy: -125.881 where: short stacking energy: -59.974 Base-Backbone interact. energy: -0.467 local terms energy: -90.397933 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -257.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.269076 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -73.139 Base-Backbone interact. energy: 1.000 local terms energy: -107.591197 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -18.697 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -140.142964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.142964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.142964 (E_RNA) where: Base-Base interactions energy: -53.560 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.120 local terms energy: -86.462909 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -0.782 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -123.687220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.687220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.687220 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.173 local terms energy: -89.147123 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -142.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.573594 (E_RNA) where: Base-Base interactions energy: -71.678 where: short stacking energy: -47.967 Base-Backbone interact. energy: 2.764 local terms energy: -73.659926 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.473177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.473177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.473177 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.519 local terms energy: -75.692842 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 9.574 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -394.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.621016 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -109.178 Base-Backbone interact. energy: -0.037 local terms energy: -133.726821 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -32.807 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -321.120882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.120882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.120882 (E_RNA) where: Base-Base interactions energy: -187.758 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.190 local terms energy: -133.172743 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -331.420880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.420880 (E_RNA) where: Base-Base interactions energy: -204.936 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.233 local terms energy: -126.251271 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -277.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.858753 (E_RNA) where: Base-Base interactions energy: -160.855 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.424 local terms energy: -116.579883 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -223.771587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.771587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.771587 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -43.160 Base-Backbone interact. energy: -0.738 local terms energy: -100.136216 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -4.013 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -146.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.631476 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -43.996 Base-Backbone interact. energy: -0.739 local terms energy: -77.827256 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -273.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.281334 (E_RNA) where: Base-Base interactions energy: -173.900 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.243 local terms energy: -99.137464 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -133.107293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.107293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.107293 (E_RNA) where: Base-Base interactions energy: -57.384 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.586 local terms energy: -75.137520 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 5.413 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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.066354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066354 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.071 local terms energy: -85.039866 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -121.389786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.389786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.389786 (E_RNA) where: Base-Base interactions energy: -38.654 where: short stacking energy: -21.354 Base-Backbone interact. energy: -1.771 local terms energy: -80.965269 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 3.058 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -400.457342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.457342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.457342 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.017 local terms energy: -138.160163 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -319.503271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.503271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.503271 (E_RNA) where: Base-Base interactions energy: -198.189 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.128 local terms energy: -121.186408 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -343.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831932 (E_RNA) where: Base-Base interactions energy: -216.088 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.837 local terms energy: -126.907593 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -251.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.199161 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.014 local terms energy: -116.186941 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -217.429292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.429292 (E_RNA) where: Base-Base interactions energy: -116.753 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.607 local terms energy: -100.069418 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -137.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.820932 (E_RNA) where: Base-Base interactions energy: -48.838 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.253 local terms energy: -88.730228 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -279.002351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.002351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.002351 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.338 local terms energy: -106.739569 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -118.575832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575832 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -23.299 Base-Backbone interact. energy: 0.149 local terms energy: -71.740857 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -124.405749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.405749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.405749 (E_RNA) where: Base-Base interactions energy: -43.568 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.458 local terms energy: -80.379739 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -119.401584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.401584 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.717 local terms energy: -66.878843 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: 4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -373.360263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360263 (E_RNA) where: Base-Base interactions energy: -229.975 where: short stacking energy: -111.284 Base-Backbone interact. energy: -1.383 local terms energy: -142.002152 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -326.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.836107 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.232 local terms energy: -132.370984 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -26.731 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -322.322818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322818 (E_RNA) where: Base-Base interactions energy: -197.867 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.107 local terms energy: -124.348855 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -32.411 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -243.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.326166 (E_RNA) where: Base-Base interactions energy: -130.703 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.095 local terms energy: -112.528072 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -247.371092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371092 (E_RNA) where: Base-Base interactions energy: -150.505 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.191 local terms energy: -96.674516 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -267.346875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.346875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.346875 (E_RNA) where: Base-Base interactions energy: -159.004 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.104 local terms energy: -108.239326 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -144.259939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.259939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.259939 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -48.328 Base-Backbone interact. energy: -0.967 local terms energy: -92.688435 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -11.791 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -126.463467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.463467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.463467 (E_RNA) where: Base-Base interactions energy: -54.693 where: short stacking energy: -26.859 Base-Backbone interact. energy: -1.151 local terms energy: -70.619927 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: 7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -121.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891741 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -26.828 Base-Backbone interact. energy: -1.458 local terms energy: -82.245794 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -116.131871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.131871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.131871 (E_RNA) where: Base-Base interactions energy: -38.303 where: short stacking energy: -33.412 Base-Backbone interact. energy: -0.327 local terms energy: -77.501449 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -382.488226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.488226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488226 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.058 local terms energy: -136.158070 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -33.930 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -318.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.534540 (E_RNA) where: Base-Base interactions energy: -197.306 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.826 local terms energy: -120.402717 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -324.328209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.328209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.328209 (E_RNA) where: Base-Base interactions energy: -199.750 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.092 local terms energy: -124.486151 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -246.099296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.099296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.099296 (E_RNA) where: Base-Base interactions energy: -137.636 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.363 local terms energy: -108.100904 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -17.719 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -250.946411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.946411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.946411 (E_RNA) where: Base-Base interactions energy: -145.397 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.142 local terms energy: -105.407351 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -301.878515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.878515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878515 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.414 local terms energy: -112.249695 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -147.240009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.240009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.240009 (E_RNA) where: Base-Base interactions energy: -54.026 where: short stacking energy: -38.728 Base-Backbone interact. energy: -1.337 local terms energy: -91.876249 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -8.244 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -130.329686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.329686 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -40.381 Base-Backbone interact. energy: -0.208 local terms energy: -84.141878 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -120.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.239107 (E_RNA) where: Base-Base interactions energy: -39.823 where: short stacking energy: -34.444 Base-Backbone interact. energy: -2.466 local terms energy: -77.949891 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -111.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.406380 (E_RNA) where: Base-Base interactions energy: -28.361 where: short stacking energy: -27.486 Base-Backbone interact. energy: -1.507 local terms energy: -81.539032 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -16.824 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -379.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387521 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -101.747 Base-Backbone interact. energy: -0.147 local terms energy: -138.024241 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.212 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -345.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426785 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.109 local terms energy: -134.912674 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -33.422 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -300.761816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.761816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.761816 (E_RNA) where: Base-Base interactions energy: -183.843 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.130 local terms energy: -116.788613 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -259.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707617 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -69.970 Base-Backbone interact. energy: 0.460 local terms energy: -112.846525 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -249.980779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.980779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.980779 (E_RNA) where: Base-Base interactions energy: -146.417 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.188 local terms energy: -103.374859 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -21.167 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -283.054395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.054395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.054395 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.076 local terms energy: -116.961229 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.287 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: 25 Temperature: 1.200000 Total energy: -144.700991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.700991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.700991 (E_RNA) where: Base-Base interactions energy: -57.712 where: short stacking energy: -44.536 Base-Backbone interact. energy: -0.667 local terms energy: -86.322236 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -135.263277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.263277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.263277 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -40.854 Base-Backbone interact. energy: -1.071 local terms energy: -78.557862 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -16.416 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -156.721478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.721478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.721478 (E_RNA) where: Base-Base interactions energy: -73.058 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.736 local terms energy: -82.927439 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -2.002 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -112.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.570979 (E_RNA) where: Base-Base interactions energy: -35.123 where: short stacking energy: -23.085 Base-Backbone interact. energy: 1.378 local terms energy: -78.825965 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -338.129640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.129640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129640 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.420 local terms energy: -130.511321 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -373.590541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.590541 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.109 local terms energy: -130.644902 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.019 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -283.245769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.245769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.245769 (E_RNA) where: Base-Base interactions energy: -161.127 where: short stacking energy: -80.200 Base-Backbone interact. energy: -2.228 local terms energy: -119.889852 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -26.186 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -287.908293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.908293 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.330 local terms energy: -112.587877 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -284.350730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.350730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.350730 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.269 local terms energy: -115.157334 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -236.240719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240719 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.216 local terms energy: -100.937531 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.674 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: 26 Temperature: 1.200000 Total energy: -133.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.637684 (E_RNA) where: Base-Base interactions energy: -46.952 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.474 local terms energy: -86.211504 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -123.868521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.868521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.868521 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -19.324 Base-Backbone interact. energy: -0.780 local terms energy: -77.103106 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: 6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -123.661651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661651 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.258 local terms energy: -86.085710 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -4.731 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: 26 Temperature: 1.350000 Total energy: -158.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.590630 (E_RNA) where: Base-Base interactions energy: -76.182 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.003 local terms energy: -82.406143 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -351.474221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.474221 (E_RNA) where: Base-Base interactions energy: -218.940 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.630 local terms energy: -131.904147 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -381.124176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.124176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.124176 (E_RNA) where: Base-Base interactions energy: -259.660 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.206 local terms energy: -121.257721 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -35.242 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -289.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.276122 (E_RNA) where: Base-Base interactions energy: -174.116 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.483 local terms energy: -114.676598 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -316.156465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.156465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.156465 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -93.157 Base-Backbone interact. energy: 0.656 local terms energy: -127.903620 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -279.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.170561 (E_RNA) where: Base-Base interactions energy: -169.862 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.074 local terms energy: -109.234415 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -250.886927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.886927 (E_RNA) where: Base-Base interactions energy: -138.192 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.810 local terms energy: -111.884514 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -136.730461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.730461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.730461 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -21.159 Base-Backbone interact. energy: 2.397 local terms energy: -88.714965 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: 7.516 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -129.678042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.678042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.678042 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -30.880 Base-Backbone interact. energy: -0.012 local terms energy: -84.380979 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: 8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -124.697923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.697923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.697923 (E_RNA) where: Base-Base interactions energy: -32.794 where: short stacking energy: -30.084 Base-Backbone interact. energy: -0.273 local terms energy: -91.630642 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -108.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.620532 (E_RNA) where: Base-Base interactions energy: -36.895 where: short stacking energy: -31.068 Base-Backbone interact. energy: -0.706 local terms energy: -71.019202 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: 5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -388.149443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149443 (E_RNA) where: Base-Base interactions energy: -245.183 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.282 local terms energy: -142.684709 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -37.746 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -344.779889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.779889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.779889 (E_RNA) where: Base-Base interactions energy: -218.559 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.083 local terms energy: -126.137087 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -336.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157450 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.207 local terms energy: -127.998908 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.891 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -292.554390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.554390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.554390 (E_RNA) where: Base-Base interactions energy: -177.427 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.094 local terms energy: -115.033209 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -25.347 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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -275.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.298953 (E_RNA) where: Base-Base interactions energy: -168.315 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.044 local terms energy: -106.940263 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -239.284676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.284676 (E_RNA) where: Base-Base interactions energy: -138.463 where: short stacking energy: -66.513 Base-Backbone interact. energy: 0.636 local terms energy: -101.457720 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -14.820 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: 28 Temperature: 1.200000 Total energy: -150.018511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.018511 (E_RNA) where: Base-Base interactions energy: -55.850 where: short stacking energy: -39.522 Base-Backbone interact. energy: -0.159 local terms energy: -94.008913 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -118.344271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.344271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.344271 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.221 local terms energy: -83.746146 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -125.495337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.495337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.495337 (E_RNA) where: Base-Base interactions energy: -53.385 where: short stacking energy: -15.817 Base-Backbone interact. energy: -0.746 local terms energy: -71.364166 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -110.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.069403 (E_RNA) where: Base-Base interactions energy: -25.328 where: short stacking energy: -21.029 Base-Backbone interact. energy: 0.335 local terms energy: -85.077082 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -389.165295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165295 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -109.860 Base-Backbone interact. energy: 0.664 local terms energy: -135.642658 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -362.687183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.687183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.687183 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.200 local terms energy: -122.409633 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -32.395 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -323.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.270316 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -99.559 Base-Backbone interact. energy: 0.009 local terms energy: -130.322512 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -296.217901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.217901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217901 (E_RNA) where: Base-Base interactions energy: -170.312 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.125 local terms energy: -125.780279 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -299.775566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.775566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.775566 (E_RNA) where: Base-Base interactions energy: -177.811 where: short stacking energy: -81.078 Base-Backbone interact. energy: 1.631 local terms energy: -123.595439 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -236.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.623551 (E_RNA) where: Base-Base interactions energy: -125.891 where: short stacking energy: -64.751 Base-Backbone interact. energy: -1.077 local terms energy: -109.655242 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -16.240 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -133.268455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.268455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.268455 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -35.440 Base-Backbone interact. energy: 0.028 local terms energy: -82.929126 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -127.725166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.725166 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -30.200 Base-Backbone interact. energy: -1.067 local terms energy: -81.723802 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -125.554389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.554389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.554389 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -28.909 Base-Backbone interact. energy: 0.689 local terms energy: -76.284551 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: 1.076 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -117.608940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.608940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.608940 (E_RNA) where: Base-Base interactions energy: -34.118 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.640 local terms energy: -82.850904 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -3.767 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -370.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.236555 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.088 local terms energy: -126.602921 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -364.357157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.357157 (E_RNA) where: Base-Base interactions energy: -236.307 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.058 local terms energy: -127.992286 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -28.071 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -291.030097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.030097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.030097 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -85.892 Base-Backbone interact. energy: 0.105 local terms energy: -113.669360 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -313.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820239 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -82.011 Base-Backbone interact. energy: -0.280 local terms energy: -119.241338 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -299.282418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282418 (E_RNA) where: Base-Base interactions energy: -189.716 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.196 local terms energy: -109.370196 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -24.393 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -239.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.121265 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.587 local terms energy: -98.277235 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -161.342212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.342212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.342212 (E_RNA) where: Base-Base interactions energy: -62.626 where: short stacking energy: -55.620 Base-Backbone interact. energy: 1.933 local terms energy: -100.649273 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -15.765 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -135.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.419058 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -28.693 Base-Backbone interact. energy: -0.877 local terms energy: -100.201038 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -123.873087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.873087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.873087 (E_RNA) where: Base-Base interactions energy: -44.500 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.137 local terms energy: -79.235903 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -20.395 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -116.232193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.232193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.232193 (E_RNA) where: Base-Base interactions energy: -35.959 where: short stacking energy: -34.706 Base-Backbone interact. energy: -1.212 local terms energy: -79.061084 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.715 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -371.002027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.002027 (E_RNA) where: Base-Base interactions energy: -246.828 where: short stacking energy: -101.334 Base-Backbone interact. energy: 1.473 local terms energy: -125.646632 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -354.755763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755763 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -98.216 Base-Backbone interact. energy: 3.222 local terms energy: -114.778926 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -24.569 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -308.094804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.094804 (E_RNA) where: Base-Base interactions energy: -191.875 where: short stacking energy: -89.329 Base-Backbone interact. energy: -0.316 local terms energy: -115.903762 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -331.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846678 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -90.481 Base-Backbone interact. energy: -1.450 local terms energy: -127.577286 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -289.880909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.880909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.880909 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -74.126 Base-Backbone interact. energy: 0.457 local terms energy: -115.925098 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -244.319912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319912 (E_RNA) where: Base-Base interactions energy: -144.199 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.146 local terms energy: -99.975273 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -150.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.626242 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -45.440 Base-Backbone interact. energy: 0.613 local terms energy: -85.689797 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -133.272568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.272568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.272568 (E_RNA) where: Base-Base interactions energy: -54.555 where: short stacking energy: -26.172 Base-Backbone interact. energy: -1.347 local terms energy: -77.370056 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -119.552730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.552730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.552730 (E_RNA) where: Base-Base interactions energy: -43.480 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.763 local terms energy: -75.310220 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -100.351917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.351917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.351917 (E_RNA) where: Base-Base interactions energy: -31.055 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.558 local terms energy: -68.738087 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: 5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -393.824324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824324 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -113.331 Base-Backbone interact. energy: 0.287 local terms energy: -148.053110 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -34.625 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -378.865108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.865108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.865108 (E_RNA) where: Base-Base interactions energy: -249.357 where: short stacking energy: -91.969 Base-Backbone interact. energy: -1.226 local terms energy: -128.282096 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -297.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.931090 (E_RNA) where: Base-Base interactions energy: -179.259 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.156 local terms energy: -118.516442 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -27.670 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -292.153781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.153781 (E_RNA) where: Base-Base interactions energy: -182.920 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.263 local terms energy: -108.971676 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -277.889119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889119 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.068 local terms energy: -102.685813 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -17.522 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -262.893184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.893184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.893184 (E_RNA) where: Base-Base interactions energy: -158.462 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.499 local terms energy: -103.932077 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -137.208422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.208422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.208422 (E_RNA) where: Base-Base interactions energy: -44.969 where: short stacking energy: -44.218 Base-Backbone interact. energy: 0.414 local terms energy: -92.653151 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -14.679 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -123.377449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.377449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.377449 (E_RNA) where: Base-Base interactions energy: -41.939 where: short stacking energy: -30.375 Base-Backbone interact. energy: -0.465 local terms energy: -80.972799 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.578 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -118.212933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.212933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.212933 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -17.331 Base-Backbone interact. energy: 1.177 local terms energy: -76.734176 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.491852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.491852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.491852 (E_RNA) where: Base-Base interactions energy: -39.968 where: short stacking energy: -39.968 Base-Backbone interact. energy: -1.900 local terms energy: -73.623112 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -368.808874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808874 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.433 local terms energy: -128.894219 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -384.524478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.524478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524478 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -95.538 Base-Backbone interact. energy: 0.505 local terms energy: -128.223209 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -29.372 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -277.873165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.873165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.873165 (E_RNA) where: Base-Base interactions energy: -157.205 where: short stacking energy: -78.328 Base-Backbone interact. energy: -1.038 local terms energy: -119.630327 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -23.940 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -290.647959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.647959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.647959 (E_RNA) where: Base-Base interactions energy: -166.341 where: short stacking energy: -78.619 Base-Backbone interact. energy: -0.304 local terms energy: -124.003001 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -250.999137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999137 (E_RNA) where: Base-Base interactions energy: -138.328 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.966 local terms energy: -111.704915 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -301.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.189687 (E_RNA) where: Base-Base interactions energy: -183.382 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.163 local terms energy: -117.644309 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -27.056 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -142.305356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.305356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.305356 (E_RNA) where: Base-Base interactions energy: -45.735 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.470 local terms energy: -96.100405 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -11.778 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -125.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.443789 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.645 local terms energy: -87.361060 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: 4.837 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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -122.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.368969 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -33.772 Base-Backbone interact. energy: -0.255 local terms energy: -78.757768 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173790 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -31.325 Base-Backbone interact. energy: 1.832 local terms energy: -76.011543 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -391.130181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.130181 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.843 local terms energy: -132.512534 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -348.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555128 (E_RNA) where: Base-Base interactions energy: -222.305 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.349 local terms energy: -125.901442 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -317.654005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.654005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.654005 (E_RNA) where: Base-Base interactions energy: -189.103 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.154 local terms energy: -128.397611 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -275.306780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.306780 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.070 local terms energy: -114.282425 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -305.113724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.113724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113724 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.166 local terms energy: -115.859547 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -249.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.387747 (E_RNA) where: Base-Base interactions energy: -142.366 where: short stacking energy: -68.589 Base-Backbone interact. energy: -0.600 local terms energy: -106.421956 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -139.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947252 (E_RNA) where: Base-Base interactions energy: -43.471 where: short stacking energy: -28.362 Base-Backbone interact. energy: 2.306 local terms energy: -98.781845 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -143.344584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.344584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.344584 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -27.149 Base-Backbone interact. energy: 0.657 local terms energy: -82.682263 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -123.949756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.949756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.949756 (E_RNA) where: Base-Base interactions energy: -38.147 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.315 local terms energy: -85.487565 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -0.846 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -114.118751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.118751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.118751 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.485 local terms energy: -73.238963 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -401.020422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.020422 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -100.757 Base-Backbone interact. energy: -0.177 local terms energy: -140.997795 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -368.829635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829635 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.132 local terms energy: -134.501827 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -311.575263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.575263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.575263 (E_RNA) where: Base-Base interactions energy: -184.388 where: short stacking energy: -89.394 Base-Backbone interact. energy: -0.005 local terms energy: -127.182992 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -30.903 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -304.733497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.733497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.733497 (E_RNA) where: Base-Base interactions energy: -184.372 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.568 local terms energy: -119.793600 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -282.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.197183 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.654 local terms energy: -122.078717 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -151.590788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.590788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.590788 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.142 local terms energy: -86.187086 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -227.582564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582564 (E_RNA) where: Base-Base interactions energy: -125.542 where: short stacking energy: -60.890 Base-Backbone interact. energy: -0.761 local terms energy: -101.280027 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -18.410 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -150.461987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461987 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.337 local terms energy: -85.750683 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -116.669677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.669677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669677 (E_RNA) where: Base-Base interactions energy: -30.979 where: short stacking energy: -30.102 Base-Backbone interact. energy: -1.188 local terms energy: -84.502771 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -17.053 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -110.006821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.006821 (E_RNA) where: Base-Base interactions energy: -25.175 where: short stacking energy: -18.294 Base-Backbone interact. energy: -1.008 local terms energy: -83.823961 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: 4.767 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: 36 Temperature: 0.900000 Total energy: -406.823630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.823630 (E_RNA) where: Base-Base interactions energy: -272.558 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.132 local terms energy: -134.133639 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.124 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -359.485879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.485879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485879 (E_RNA) where: Base-Base interactions energy: -223.928 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.440 local terms energy: -135.117364 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -33.960 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -327.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747095 (E_RNA) where: Base-Base interactions energy: -190.420 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.089 local terms energy: -137.238152 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -320.531680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.531680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.531680 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.012 local terms energy: -127.670179 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -255.714816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.714816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.714816 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.243 local terms energy: -104.573524 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -18.891 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -149.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.544996 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -31.488 Base-Backbone interact. energy: 0.118 local terms energy: -82.278413 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -180.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185071 (E_RNA) where: Base-Base interactions energy: -90.700 where: short stacking energy: -51.938 Base-Backbone interact. energy: -0.277 local terms energy: -89.208572 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -14.210 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: 36 Temperature: 1.250000 Total energy: -152.325002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.325002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325002 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.235 local terms energy: -83.903221 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -110.676248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.676248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.676248 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.454 local terms energy: -84.255065 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -126.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311171 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -42.890 Base-Backbone interact. energy: 2.982 local terms energy: -85.983395 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -7.893 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: 37 Temperature: 0.900000 Total energy: -399.443857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.443857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.443857 (E_RNA) where: Base-Base interactions energy: -276.914 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.310 local terms energy: -122.220333 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -375.199794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.199794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.199794 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -105.497 Base-Backbone interact. energy: 0.668 local terms energy: -139.740144 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -17.121 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -314.845225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.845225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.845225 (E_RNA) where: Base-Base interactions energy: -193.438 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.121 local terms energy: -121.285891 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -27.229 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -273.378733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.378733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.378733 (E_RNA) where: Base-Base interactions energy: -151.334 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.381 local terms energy: -121.663807 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -28.493 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -304.830036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830036 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.122 local terms energy: -124.975795 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -147.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.175446 (E_RNA) where: Base-Base interactions energy: -51.267 where: short stacking energy: -22.467 Base-Backbone interact. energy: 0.356 local terms energy: -96.264268 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: 0.078 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -135.187315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.187315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.187315 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.165 local terms energy: -75.282139 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -2.009 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -144.537373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.537373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.537373 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -35.701 Base-Backbone interact. energy: -0.012 local terms energy: -98.063394 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -110.380889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.380889 (E_RNA) where: Base-Base interactions energy: -33.273 where: short stacking energy: -25.285 Base-Backbone interact. energy: -0.699 local terms energy: -76.409511 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: 5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -106.560975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.560975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.560975 (E_RNA) where: Base-Base interactions energy: -26.143 where: short stacking energy: -15.996 Base-Backbone interact. energy: -0.877 local terms energy: -79.540975 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.553 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -390.575069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.575069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.575069 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.042 local terms energy: -129.742380 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -29.281 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -381.208258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208258 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.823 local terms energy: -112.663594 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -29.486 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -313.678905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.678905 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.200 local terms energy: -123.900399 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -25.210 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -305.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.896413 (E_RNA) where: Base-Base interactions energy: -196.817 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.520 local terms energy: -108.558515 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -19.700 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -316.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170493 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.125 local terms energy: -125.053783 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -148.552060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.552060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.552060 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.261 local terms energy: -90.723173 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -7.391 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -152.381653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.381653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.381653 (E_RNA) where: Base-Base interactions energy: -74.794 where: short stacking energy: -40.678 Base-Backbone interact. energy: 0.291 local terms energy: -77.879145 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: 5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -114.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.225540 (E_RNA) where: Base-Base interactions energy: -37.703 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.015 local terms energy: -76.507605 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -125.786910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.786910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.786910 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -40.651 Base-Backbone interact. energy: -1.148 local terms energy: -82.863643 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -122.241585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241585 (E_RNA) where: Base-Base interactions energy: -53.254 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.381 local terms energy: -68.606058 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -386.803437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.803437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803437 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -104.419 Base-Backbone interact. energy: 1.613 local terms energy: -137.609943 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -384.674589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.674589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.674589 (E_RNA) where: Base-Base interactions energy: -266.950 where: short stacking energy: -93.424 Base-Backbone interact. energy: 0.782 local terms energy: -118.506663 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -331.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733752 (E_RNA) where: Base-Base interactions energy: -204.671 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.253 local terms energy: -126.809353 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -324.692070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.692070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.692070 (E_RNA) where: Base-Base interactions energy: -189.398 where: short stacking energy: -87.857 Base-Backbone interact. energy: -1.884 local terms energy: -133.410719 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -308.267451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.267451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.267451 (E_RNA) where: Base-Base interactions energy: -183.433 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.272 local terms energy: -124.562583 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -29.143 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -185.720003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.720003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.720003 (E_RNA) where: Base-Base interactions energy: -81.533 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.243 local terms energy: -103.943657 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -13.506 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -160.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.533949 (E_RNA) where: Base-Base interactions energy: -73.102 where: short stacking energy: -52.547 Base-Backbone interact. energy: -0.102 local terms energy: -87.330029 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -3.349 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -137.441321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.441321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.441321 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.881 local terms energy: -82.893138 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -7.229 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -114.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.614933 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -17.548 Base-Backbone interact. energy: -1.076 local terms energy: -72.308032 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -122.230949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.230949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.230949 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.449 local terms energy: -79.551196 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -406.679096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.679096 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.805 local terms energy: -126.029567 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -30.228 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -382.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.125792 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.101 local terms energy: -135.244371 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -360.500449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.500449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.500449 (E_RNA) where: Base-Base interactions energy: -229.769 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.019 local terms energy: -130.712378 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -328.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.368401 (E_RNA) where: Base-Base interactions energy: -207.604 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.009 local terms energy: -120.755087 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.069 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -277.902928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.902928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.902928 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.200 local terms energy: -116.908731 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -152.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.855096 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.364 local terms energy: -90.623638 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -162.164961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.164961 (E_RNA) where: Base-Base interactions energy: -75.550 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.481 local terms energy: -86.133684 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -157.022108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.022108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.022108 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.197 local terms energy: -87.161435 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -122.254018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.254018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.254018 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.407 local terms energy: -75.621789 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -116.050081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.050081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050081 (E_RNA) where: Base-Base interactions energy: -33.970 where: short stacking energy: -26.622 Base-Backbone interact. energy: 0.103 local terms energy: -82.183505 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -399.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101229 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -104.822 Base-Backbone interact. energy: 0.834 local terms energy: -134.338114 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -364.926332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.926332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.926332 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.180 local terms energy: -123.075130 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -346.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.098791 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -96.710 Base-Backbone interact. energy: 1.718 local terms energy: -127.131737 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -312.025855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.025855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.025855 (E_RNA) where: Base-Base interactions energy: -191.498 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.660 local terms energy: -119.867205 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -284.683391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.683391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.683391 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -82.041 Base-Backbone interact. energy: -0.099 local terms energy: -116.228054 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.571 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: 41 Temperature: 1.150000 Total energy: -171.437299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.437299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.437299 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -45.678 Base-Backbone interact. energy: 0.972 local terms energy: -88.501734 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -7.389 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -191.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.601371 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -46.915 Base-Backbone interact. energy: 0.158 local terms energy: -100.904890 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -174.778925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.778925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.778925 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.053 local terms energy: -88.739628 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -122.269722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.269722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.269722 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -30.797 Base-Backbone interact. energy: -1.776 local terms energy: -79.666013 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -7.402 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -140.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489608 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -38.134 Base-Backbone interact. energy: 0.118 local terms energy: -87.528458 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -387.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297047 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -97.777 Base-Backbone interact. energy: 0.382 local terms energy: -130.474476 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -373.202614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.202614 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.114 local terms energy: -129.858995 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -315.538090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.538090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538090 (E_RNA) where: Base-Base interactions energy: -191.828 where: short stacking energy: -88.941 Base-Backbone interact. energy: -0.151 local terms energy: -123.559013 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -333.534957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.534957 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.913 local terms energy: -125.172875 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -261.060462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060462 (E_RNA) where: Base-Base interactions energy: -153.412 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.132 local terms energy: -107.517138 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -20.881 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -166.586227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.586227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.586227 (E_RNA) where: Base-Base interactions energy: -81.906 where: short stacking energy: -55.227 Base-Backbone interact. energy: -0.197 local terms energy: -84.482431 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -178.482137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.482137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.482137 (E_RNA) where: Base-Base interactions energy: -88.366 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.866 local terms energy: -89.250035 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -8.494 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: 42 Temperature: 1.250000 Total energy: -166.289532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.289532 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -39.238 Base-Backbone interact. energy: 1.470 local terms energy: -75.238730 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -5.858 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -125.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.521107 (E_RNA) where: Base-Base interactions energy: -45.352 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.858 local terms energy: -79.310756 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -1.950 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: 42 Temperature: 1.350000 Total energy: -115.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.098938 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.678 local terms energy: -76.982882 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -2.946 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: 43 Temperature: 0.900000 Total energy: -389.127269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.127269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127269 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.610 local terms energy: -134.124783 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -351.577667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.577667 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.181 local terms energy: -122.214684 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -318.506091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.506091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.506091 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -94.678 Base-Backbone interact. energy: -1.679 local terms energy: -121.533735 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -306.713015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.713015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.713015 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.177 local terms energy: -110.669617 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -25.733 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -208.848148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.848148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.848148 (E_RNA) where: Base-Base interactions energy: -104.873 where: short stacking energy: -48.829 Base-Backbone interact. energy: 0.695 local terms energy: -104.670617 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -13.047 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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -218.881026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.881026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.881026 (E_RNA) where: Base-Base interactions energy: -118.259 where: short stacking energy: -52.817 Base-Backbone interact. energy: 0.786 local terms energy: -101.408168 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -182.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464302 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -46.806 Base-Backbone interact. energy: 0.330 local terms energy: -100.144322 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -124.017883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017883 (E_RNA) where: Base-Base interactions energy: -53.244 where: short stacking energy: -39.578 Base-Backbone interact. energy: -1.424 local terms energy: -69.349919 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: 8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -113.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.930476 (E_RNA) where: Base-Base interactions energy: -49.248 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.130 local terms energy: -64.551989 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -109.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.433361 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -27.149 Base-Backbone interact. energy: -1.270 local terms energy: -73.417004 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: 0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -388.758502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.758502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.758502 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -116.257 Base-Backbone interact. energy: 0.560 local terms energy: -138.908486 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.030 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -358.088028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088028 (E_RNA) where: Base-Base interactions energy: -225.960 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.283 local terms energy: -131.844642 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.170 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -314.228349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.228349 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.965 local terms energy: -120.405052 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -309.189780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.189780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.189780 (E_RNA) where: Base-Base interactions energy: -178.105 where: short stacking energy: -88.769 Base-Backbone interact. energy: -1.350 local terms energy: -129.734343 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -209.224138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.224138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.224138 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.321 local terms energy: -88.951663 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -143.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.087614 (E_RNA) where: Base-Base interactions energy: -57.589 where: short stacking energy: -35.809 Base-Backbone interact. energy: -0.944 local terms energy: -84.555089 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -134.975855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.975855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.975855 (E_RNA) where: Base-Base interactions energy: -52.683 where: short stacking energy: -50.628 Base-Backbone interact. energy: 5.082 local terms energy: -87.374124 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -129.037465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.037465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.037465 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -42.019 Base-Backbone interact. energy: 1.206 local terms energy: -83.486090 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -117.931632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.931632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.931632 (E_RNA) where: Base-Base interactions energy: -39.216 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.441 local terms energy: -78.273828 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: 5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -121.043719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.043719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.043719 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -34.372 Base-Backbone interact. energy: -1.397 local terms energy: -82.839881 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -379.504965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.504965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.504965 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -109.862 Base-Backbone interact. energy: -1.331 local terms energy: -125.409251 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.638 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -369.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.153231 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.354 local terms energy: -127.697028 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -25.917 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -325.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.953273 (E_RNA) where: Base-Base interactions energy: -203.628 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.073 local terms energy: -122.252396 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -314.914184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.914184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.914184 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -80.848 Base-Backbone interact. energy: 0.267 local terms energy: -122.237509 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -26.122 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -226.269754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.269754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.269754 (E_RNA) where: Base-Base interactions energy: -117.939 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.630 local terms energy: -107.700201 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -202.894880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.894880 (E_RNA) where: Base-Base interactions energy: -124.847 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.172 local terms energy: -77.875630 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -139.063591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.063591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.063591 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -35.237 Base-Backbone interact. energy: -1.240 local terms energy: -85.837136 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -134.504526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.504526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.504526 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -36.093 Base-Backbone interact. energy: -1.921 local terms energy: -81.005691 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -124.670763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.670763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.670763 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -37.588 Base-Backbone interact. energy: 2.078 local terms energy: -73.257329 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.979520 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.769 local terms energy: -64.582915 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -371.676391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676391 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.173 local terms energy: -137.996527 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.947 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -376.648291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648291 (E_RNA) where: Base-Base interactions energy: -246.123 where: short stacking energy: -97.909 Base-Backbone interact. energy: -1.560 local terms energy: -128.964857 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -315.837898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837898 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.141 local terms energy: -122.036720 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -28.256 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -314.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.447271 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.048 local terms energy: -118.777410 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -226.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373943 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.370 local terms energy: -98.545733 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -212.347923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.347923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347923 (E_RNA) where: Base-Base interactions energy: -101.182 where: short stacking energy: -51.020 Base-Backbone interact. energy: -1.117 local terms energy: -110.048265 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -19.323 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -141.610441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.610441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610441 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -39.739 Base-Backbone interact. energy: -0.352 local terms energy: -79.272733 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -5.837 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -133.669687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.669687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.669687 (E_RNA) where: Base-Base interactions energy: -43.847 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.813 local terms energy: -89.009706 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -114.228339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.228339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.228339 (E_RNA) where: Base-Base interactions energy: -32.062 where: short stacking energy: -27.937 Base-Backbone interact. energy: -1.359 local terms energy: -80.807329 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -119.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.396197 (E_RNA) where: Base-Base interactions energy: -39.511 where: short stacking energy: -31.728 Base-Backbone interact. energy: 1.307 local terms energy: -81.192059 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -3.040 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -374.559296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.559296 (E_RNA) where: Base-Base interactions energy: -245.643 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.095 local terms energy: -128.820822 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -31.546 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: 47 Temperature: 0.950000 Total energy: -322.114617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.114617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.114617 (E_RNA) where: Base-Base interactions energy: -195.864 where: short stacking energy: -93.654 Base-Backbone interact. energy: -1.269 local terms energy: -124.981933 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -348.298718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.298718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.298718 (E_RNA) where: Base-Base interactions energy: -220.527 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.161 local terms energy: -127.610986 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -308.665212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.665212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.665212 (E_RNA) where: Base-Base interactions energy: -190.780 where: short stacking energy: -84.053 Base-Backbone interact. energy: -0.194 local terms energy: -117.691176 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -243.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.599363 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.312 local terms energy: -106.272634 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -250.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.078846 (E_RNA) where: Base-Base interactions energy: -151.155 where: short stacking energy: -71.268 Base-Backbone interact. energy: -0.531 local terms energy: -98.393667 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -1.273 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -141.715288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.715288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.715288 (E_RNA) where: Base-Base interactions energy: -60.176 where: short stacking energy: -55.552 Base-Backbone interact. energy: 0.053 local terms energy: -81.591981 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -117.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.903014 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -26.216 Base-Backbone interact. energy: -0.603 local terms energy: -84.495174 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: 5.834 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -119.388033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.388033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.388033 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.516 local terms energy: -87.835235 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -123.872847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.872847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.872847 (E_RNA) where: Base-Base interactions energy: -44.166 where: short stacking energy: -39.155 Base-Backbone interact. energy: -1.976 local terms energy: -77.730287 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -367.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.632312 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.243 local terms energy: -124.952035 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -27.982 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: 48 Temperature: 0.950000 Total energy: -316.963256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.963256 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.047 local terms energy: -132.222348 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -351.556101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.556101 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.250 local terms energy: -110.910656 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -326.140580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.140580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.140580 (E_RNA) where: Base-Base interactions energy: -194.288 where: short stacking energy: -82.548 Base-Backbone interact. energy: -0.195 local terms energy: -131.658024 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -238.929615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.929615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.929615 (E_RNA) where: Base-Base interactions energy: -129.571 where: short stacking energy: -58.394 Base-Backbone interact. energy: 0.081 local terms energy: -109.439798 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -228.215900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.215900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.215900 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.135 local terms energy: -104.318874 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -148.110298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.110298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.110298 (E_RNA) where: Base-Base interactions energy: -63.405 where: short stacking energy: -48.764 Base-Backbone interact. energy: -2.964 local terms energy: -81.741756 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -0.286 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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -121.231250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.231250 (E_RNA) where: Base-Base interactions energy: -44.534 where: short stacking energy: -34.019 Base-Backbone interact. energy: 2.743 local terms energy: -79.439552 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -114.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425160 (E_RNA) where: Base-Base interactions energy: -45.109 where: short stacking energy: -32.211 Base-Backbone interact. energy: -0.301 local terms energy: -69.015259 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -111.827206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.827206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.827206 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -17.555 Base-Backbone interact. energy: -0.448 local terms energy: -68.505512 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: 8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -376.381424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.381424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.381424 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.025 local terms energy: -140.705177 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -363.011887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.011887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.011887 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -95.971 Base-Backbone interact. energy: -0.190 local terms energy: -124.872807 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -318.112793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.112793 (E_RNA) where: Base-Base interactions energy: -190.373 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.054 local terms energy: -127.685948 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.071 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -325.887650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.887650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887650 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.205 local terms energy: -127.239562 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -247.258816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.258816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.258816 (E_RNA) where: Base-Base interactions energy: -137.850 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.207 local terms energy: -109.201464 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -170.394155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.394155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.394155 (E_RNA) where: Base-Base interactions energy: -81.077 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.200 local terms energy: -89.117431 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -8.650 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -236.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.339375 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.114 local terms energy: -100.365834 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -131.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.731053 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -41.183 Base-Backbone interact. energy: -0.379 local terms energy: -82.641786 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -126.846154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.846154 (E_RNA) where: Base-Base interactions energy: -40.116 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.237 local terms energy: -86.492596 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -108.765667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.765667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.765667 (E_RNA) where: Base-Base interactions energy: -24.430 where: short stacking energy: -24.430 Base-Backbone interact. energy: -0.513 local terms energy: -83.823159 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -379.487062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.487062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.487062 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -112.485 Base-Backbone interact. energy: 0.336 local terms energy: -125.342673 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -355.360147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.360147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.360147 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.284 local terms energy: -128.173907 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -323.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135082 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.108 local terms energy: -123.023813 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -319.042828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.042828 (E_RNA) where: Base-Base interactions energy: -190.383 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.343 local terms energy: -128.317156 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -29.713 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: 50 Temperature: 1.100000 Total energy: -248.078126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.078126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.078126 (E_RNA) where: Base-Base interactions energy: -130.868 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.118 local terms energy: -117.092331 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -165.973578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.973578 (E_RNA) where: Base-Base interactions energy: -74.671 where: short stacking energy: -34.663 Base-Backbone interact. energy: -1.057 local terms energy: -90.245370 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -224.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170140 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -65.473 Base-Backbone interact. energy: 0.362 local terms energy: -83.780432 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -137.882454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.882454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.882454 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.684 local terms energy: -71.733068 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -122.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.202819 (E_RNA) where: Base-Base interactions energy: -37.569 where: short stacking energy: -33.760 Base-Backbone interact. energy: 1.338 local terms energy: -85.972127 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -103.568548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.568548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.568548 (E_RNA) where: Base-Base interactions energy: -31.176 where: short stacking energy: -18.937 Base-Backbone interact. energy: -1.079 local terms energy: -71.313650 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 6.574 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -391.447340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447340 (E_RNA) where: Base-Base interactions energy: -258.315 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.302 local terms energy: -132.830347 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -325.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801719 (E_RNA) where: Base-Base interactions energy: -197.241 where: short stacking energy: -96.854 Base-Backbone interact. energy: 0.111 local terms energy: -128.671831 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -30.102 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -349.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499330 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -92.199 Base-Backbone interact. energy: -1.866 local terms energy: -129.318790 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -28.714 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -307.733048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.733048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.733048 (E_RNA) where: Base-Base interactions energy: -192.708 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.169 local terms energy: -114.856191 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -30.083 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -237.660576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.660576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.660576 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.600 local terms energy: -109.222196 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -11.528 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: 51 Temperature: 1.150000 Total energy: -221.719491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.719491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.719491 (E_RNA) where: Base-Base interactions energy: -109.508 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.079 local terms energy: -112.132505 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -147.539418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.539418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.539418 (E_RNA) where: Base-Base interactions energy: -62.483 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.121 local terms energy: -84.935350 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -153.909718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.909718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.909718 (E_RNA) where: Base-Base interactions energy: -69.901 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.575 local terms energy: -83.433541 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -123.474060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.474060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.474060 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -28.414 Base-Backbone interact. energy: 0.773 local terms energy: -83.339632 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -117.430371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.430371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.430371 (E_RNA) where: Base-Base interactions energy: -34.450 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.390 local terms energy: -82.589705 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 0.942 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: 52 Temperature: 0.900000 Total energy: -388.649155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.649155 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -109.822 Base-Backbone interact. energy: 1.135 local terms energy: -127.126408 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -351.156413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.156413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.156413 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -108.981 Base-Backbone interact. energy: 1.626 local terms energy: -144.440421 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.890 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -348.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168822 (E_RNA) where: Base-Base interactions energy: -229.803 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.162 local terms energy: -118.204091 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -318.654914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.654914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.654914 (E_RNA) where: Base-Base interactions energy: -193.882 where: short stacking energy: -86.522 Base-Backbone interact. energy: 1.734 local terms energy: -126.506977 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -26.451 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -273.491360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.491360 (E_RNA) where: Base-Base interactions energy: -156.031 where: short stacking energy: -81.981 Base-Backbone interact. energy: -0.012 local terms energy: -117.447991 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -28.173 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -250.683253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.683253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.683253 (E_RNA) where: Base-Base interactions energy: -148.656 where: short stacking energy: -63.431 Base-Backbone interact. energy: -1.117 local terms energy: -100.909618 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.877 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -141.322393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.322393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.322393 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -31.092 Base-Backbone interact. energy: 1.480 local terms energy: -84.999347 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -159.456377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.456377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.456377 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -47.708 Base-Backbone interact. energy: 1.681 local terms energy: -92.540960 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -131.746104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.746104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.746104 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -34.152 Base-Backbone interact. energy: 0.375 local terms energy: -88.677630 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -113.284871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284871 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -30.499 Base-Backbone interact. energy: 3.300 local terms energy: -83.796628 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -382.844699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.844699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.844699 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.015 local terms energy: -126.702779 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -368.133713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133713 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.372 local terms energy: -134.188139 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -333.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.436559 (E_RNA) where: Base-Base interactions energy: -202.758 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.081 local terms energy: -130.597767 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -312.817390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.817390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.817390 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.164 local terms energy: -128.478607 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -26.369 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -290.252969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.252969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.252969 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.160 local terms energy: -118.968944 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -24.095 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -250.079858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.079858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.079858 (E_RNA) where: Base-Base interactions energy: -156.681 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.304 local terms energy: -93.095245 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -142.046647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.046647 (E_RNA) where: Base-Base interactions energy: -77.719 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.076 local terms energy: -64.251795 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -126.370250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.370250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.370250 (E_RNA) where: Base-Base interactions energy: -49.018 where: short stacking energy: -29.460 Base-Backbone interact. energy: 1.005 local terms energy: -78.357491 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -7.816 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -131.141579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.141579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.141579 (E_RNA) where: Base-Base interactions energy: -54.890 where: short stacking energy: -39.475 Base-Backbone interact. energy: 1.050 local terms energy: -77.301671 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -126.847590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.847590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.847590 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -20.885 Base-Backbone interact. energy: -0.730 local terms energy: -85.327403 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -383.348257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.348257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348257 (E_RNA) where: Base-Base interactions energy: -250.580 where: short stacking energy: -98.608 Base-Backbone interact. energy: -0.568 local terms energy: -132.199844 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -26.429 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -369.952332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.952332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.952332 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -97.430 Base-Backbone interact. energy: 0.413 local terms energy: -123.751438 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -318.533767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.533767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.533767 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.350 local terms energy: -119.302520 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -303.912198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.912198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.912198 (E_RNA) where: Base-Base interactions energy: -183.274 where: short stacking energy: -83.425 Base-Backbone interact. energy: -0.040 local terms energy: -120.598252 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -24.255 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -293.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.759689 (E_RNA) where: Base-Base interactions energy: -176.023 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.144 local terms energy: -117.592135 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.777 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -296.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.671747 (E_RNA) where: Base-Base interactions energy: -187.501 where: short stacking energy: -82.731 Base-Backbone interact. energy: 0.097 local terms energy: -109.267255 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -146.508036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.508036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.508036 (E_RNA) where: Base-Base interactions energy: -50.688 where: short stacking energy: -47.040 Base-Backbone interact. energy: 0.236 local terms energy: -96.056437 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -129.107432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.107432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.107432 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.446 local terms energy: -76.398305 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -5.621 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -140.378808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.378808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378808 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.237 local terms energy: -89.878992 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -112.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.295662 (E_RNA) where: Base-Base interactions energy: -36.774 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.671 local terms energy: -74.850495 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -389.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.718727 (E_RNA) where: Base-Base interactions energy: -257.903 where: short stacking energy: -111.667 Base-Backbone interact. energy: 0.305 local terms energy: -132.120978 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -33.207 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -372.656764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.656764 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.844 local terms energy: -138.413528 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.195 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -325.032620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.032620 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.189 local terms energy: -124.200818 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -32.268 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -274.778456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.778456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.778456 (E_RNA) where: Base-Base interactions energy: -159.534 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.272 local terms energy: -114.972372 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -297.228429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.228429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.228429 (E_RNA) where: Base-Base interactions energy: -180.278 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.418 local terms energy: -116.533114 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -290.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.514344 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -79.739 Base-Backbone interact. energy: 0.294 local terms energy: -111.652339 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -163.003414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.003414 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.274 local terms energy: -94.358660 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -129.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.177489 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -31.421 Base-Backbone interact. energy: -1.796 local terms energy: -90.679549 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: 1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -123.949272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.949272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.949272 (E_RNA) where: Base-Base interactions energy: -51.318 where: short stacking energy: -44.695 Base-Backbone interact. energy: 0.632 local terms energy: -73.263794 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -125.761105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.761105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.761105 (E_RNA) where: Base-Base interactions energy: -49.913 where: short stacking energy: -29.819 Base-Backbone interact. energy: 0.208 local terms energy: -76.056120 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -370.926607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926607 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.186 local terms energy: -128.993074 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -30.654 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -366.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.102463 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.217 local terms energy: -132.791979 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.519 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -322.927940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.927940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.927940 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.086 local terms energy: -120.166838 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -281.687856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.687856 (E_RNA) where: Base-Base interactions energy: -155.652 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.327 local terms energy: -125.709446 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -289.481189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.481189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.481189 (E_RNA) where: Base-Base interactions energy: -182.155 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.646 local terms energy: -106.680575 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -19.608 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -281.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.088383 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -68.570 Base-Backbone interact. energy: 0.181 local terms energy: -114.295061 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -20.548 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -152.970077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.970077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.970077 (E_RNA) where: Base-Base interactions energy: -72.790 where: short stacking energy: -30.772 Base-Backbone interact. energy: 3.375 local terms energy: -83.555608 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -125.402123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.402123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.402123 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.007 local terms energy: -81.849627 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.573474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.573474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.573474 (E_RNA) where: Base-Base interactions energy: -48.407 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.626 local terms energy: -68.540751 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: 0.573 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.941219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.941219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.941219 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.317 local terms energy: -74.295936 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -1.746 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -380.402900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.402900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402900 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -98.617 Base-Backbone interact. energy: 3.031 local terms energy: -131.570730 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -29.245 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -371.116255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.116255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.116255 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.450 local terms energy: -122.580265 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -318.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.919647 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.116 local terms energy: -127.375499 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -28.051 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: 57 Temperature: 1.050000 Total energy: -321.577650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577650 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -97.891 Base-Backbone interact. energy: 0.261 local terms energy: -122.150393 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.530 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -262.352506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.352506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.352506 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.507 local terms energy: -107.939359 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -284.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400572 (E_RNA) where: Base-Base interactions energy: -185.828 where: short stacking energy: -78.966 Base-Backbone interact. energy: -1.819 local terms energy: -96.753232 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -24.442 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -145.005939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.005939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.005939 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -30.671 Base-Backbone interact. energy: -1.618 local terms energy: -86.093527 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -122.582115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.582115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.582115 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.935 local terms energy: -77.789279 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -118.927105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.927105 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.297 local terms energy: -73.079287 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -0.401 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -111.828225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828225 (E_RNA) where: Base-Base interactions energy: -38.708 where: short stacking energy: -38.439 Base-Backbone interact. energy: 1.134 local terms energy: -74.254390 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -390.755048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.755048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.755048 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.126 local terms energy: -139.115357 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -364.395297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.395297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.395297 (E_RNA) where: Base-Base interactions energy: -235.438 where: short stacking energy: -101.309 Base-Backbone interact. energy: -1.205 local terms energy: -127.752958 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -324.096946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.096946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.096946 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.324 local terms energy: -125.173159 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -309.719281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.719281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.719281 (E_RNA) where: Base-Base interactions energy: -184.620 where: short stacking energy: -90.349 Base-Backbone interact. energy: 0.097 local terms energy: -125.196991 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -311.089779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089779 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -81.897 Base-Backbone interact. energy: -2.804 local terms energy: -115.460079 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -239.797938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.797938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.797938 (E_RNA) where: Base-Base interactions energy: -137.104 where: short stacking energy: -71.448 Base-Backbone interact. energy: -1.926 local terms energy: -100.768664 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.869 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -133.434651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.434651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.434651 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.201 local terms energy: -74.620010 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -0.854 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -145.157160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.157160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.157160 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.228 local terms energy: -81.006842 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -0.337 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -118.191548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.191548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.191548 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -22.453 Base-Backbone interact. energy: -0.858 local terms energy: -74.017010 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: 3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -117.510994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.510994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.510994 (E_RNA) where: Base-Base interactions energy: -47.264 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.522 local terms energy: -69.724879 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 0.843 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -384.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.337753 (E_RNA) where: Base-Base interactions energy: -252.400 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.009 local terms energy: -131.928211 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -38.824 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -378.979969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979969 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -110.060 Base-Backbone interact. energy: -1.283 local terms energy: -133.639489 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -33.046 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -321.282038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282038 (E_RNA) where: Base-Base interactions energy: -201.211 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.229 local terms energy: -119.842607 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -26.680 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -309.960320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.960320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.960320 (E_RNA) where: Base-Base interactions energy: -185.446 where: short stacking energy: -91.530 Base-Backbone interact. energy: -0.089 local terms energy: -124.425824 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -307.259492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.259492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.259492 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.221 local terms energy: -126.355728 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -29.497 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -248.360148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360148 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.429 local terms energy: -95.534787 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -17.802 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -129.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.332685 (E_RNA) where: Base-Base interactions energy: -59.049 where: short stacking energy: -34.727 Base-Backbone interact. energy: -0.195 local terms energy: -70.088937 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.779 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -154.237430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.237430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.237430 (E_RNA) where: Base-Base interactions energy: -79.009 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.580 local terms energy: -74.648452 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: 6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -112.246933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246933 (E_RNA) where: Base-Base interactions energy: -31.235 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.088 local terms energy: -80.923429 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: 2.327 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -109.686534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.686534 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.462 local terms energy: -76.174586 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: 4.574 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -399.842709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842709 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.105 local terms energy: -135.184580 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -364.818217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818217 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.161 local terms energy: -124.787809 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -29.079 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -315.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.207490 (E_RNA) where: Base-Base interactions energy: -189.033 where: short stacking energy: -88.966 Base-Backbone interact. energy: -1.691 local terms energy: -124.483803 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -304.035981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.035981 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.234 local terms energy: -118.905693 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -27.789 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -288.439663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.439663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.439663 (E_RNA) where: Base-Base interactions energy: -180.845 where: short stacking energy: -82.198 Base-Backbone interact. energy: 0.399 local terms energy: -107.992932 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -258.175508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.175508 (E_RNA) where: Base-Base interactions energy: -155.172 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.674 local terms energy: -102.330262 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -134.890187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.890187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.890187 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -33.799 Base-Backbone interact. energy: -1.049 local terms energy: -80.803333 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -135.157155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.157155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.157155 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -35.361 Base-Backbone interact. energy: -0.330 local terms energy: -88.608585 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -121.507767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.507767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.507767 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -28.103 Base-Backbone interact. energy: -0.368 local terms energy: -88.477913 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -111.595096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.595096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.595096 (E_RNA) where: Base-Base interactions energy: -45.917 where: short stacking energy: -40.631 Base-Backbone interact. energy: -0.433 local terms energy: -65.244692 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -385.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.771710 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.164 local terms energy: -129.447694 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -27.453 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -372.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.169892 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -98.517 Base-Backbone interact. energy: -0.732 local terms energy: -133.962893 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -331.166178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166178 (E_RNA) where: Base-Base interactions energy: -209.349 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.051 local terms energy: -121.766140 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -29.046 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -313.000698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.000698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.000698 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.129 local terms energy: -123.446528 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -300.645534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.645534 (E_RNA) where: Base-Base interactions energy: -181.162 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.134 local terms energy: -119.350317 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.053 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -257.787762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.787762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.787762 (E_RNA) where: Base-Base interactions energy: -154.204 where: short stacking energy: -65.579 Base-Backbone interact. energy: 0.095 local terms energy: -103.678501 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -140.702851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.702851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.702851 (E_RNA) where: Base-Base interactions energy: -52.582 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.301 local terms energy: -87.819394 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -135.412445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.412445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.412445 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -37.299 Base-Backbone interact. energy: -0.556 local terms energy: -96.437294 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -108.409202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.409202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.409202 (E_RNA) where: Base-Base interactions energy: -34.609 where: short stacking energy: -29.276 Base-Backbone interact. energy: -1.083 local terms energy: -72.716812 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -128.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071916 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.565 local terms energy: -83.080180 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: 9.441 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: 62 Temperature: 0.900000 Total energy: -395.598496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.598496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.598496 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.353 local terms energy: -134.557675 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -373.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402751 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.268 local terms energy: -122.180359 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -325.578719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.578719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.578719 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -83.519 Base-Backbone interact. energy: -1.493 local terms energy: -131.401836 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -320.343433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.343433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343433 (E_RNA) where: Base-Base interactions energy: -203.220 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.706 local terms energy: -116.417132 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -289.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.548506 (E_RNA) where: Base-Base interactions energy: -182.819 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.688 local terms energy: -106.041952 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -261.381854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381854 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.217 local terms energy: -110.059505 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -142.157588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.157588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.157588 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -41.758 Base-Backbone interact. energy: 2.615 local terms energy: -95.803478 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -4.163 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -124.374943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374943 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.071 local terms energy: -88.906550 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -117.937615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.937615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.937615 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.562 local terms energy: -79.047140 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -115.728569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.728569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.728569 (E_RNA) where: Base-Base interactions energy: -34.164 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.245 local terms energy: -81.319370 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -392.821314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.821314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821314 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -105.635 Base-Backbone interact. energy: 0.632 local terms energy: -127.783154 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -371.963645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.963645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.963645 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.276 local terms energy: -132.225713 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -338.053141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.053141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.053141 (E_RNA) where: Base-Base interactions energy: -214.653 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.655 local terms energy: -122.744970 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -25.274 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -309.601271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.601271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.601271 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -85.037 Base-Backbone interact. energy: 0.160 local terms energy: -120.074794 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -305.939130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.939130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.939130 (E_RNA) where: Base-Base interactions energy: -178.721 where: short stacking energy: -79.140 Base-Backbone interact. energy: -2.105 local terms energy: -125.112693 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -273.513979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.513979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.513979 (E_RNA) where: Base-Base interactions energy: -154.924 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.227 local terms energy: -118.362229 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.077 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -133.560373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.560373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.560373 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.203 local terms energy: -84.785374 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -132.545941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.545941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.545941 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -26.978 Base-Backbone interact. energy: 0.185 local terms energy: -82.360602 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.073 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: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -125.055274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.055274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.055274 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -35.239 Base-Backbone interact. energy: 0.375 local terms energy: -82.872844 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -142.201214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.201214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.201214 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.117 local terms energy: -91.189072 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.262 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -388.932637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932637 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -104.818 Base-Backbone interact. energy: 3.082 local terms energy: -128.908384 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.338 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: 64 Temperature: 0.950000 Total energy: -367.827152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.827152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827152 (E_RNA) where: Base-Base interactions energy: -235.527 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.272 local terms energy: -132.027925 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -330.923062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.923062 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.291 local terms energy: -120.144326 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -326.203495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.203495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.203495 (E_RNA) where: Base-Base interactions energy: -213.723 where: short stacking energy: -92.461 Base-Backbone interact. energy: -1.326 local terms energy: -111.154595 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -25.934 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -309.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.705453 (E_RNA) where: Base-Base interactions energy: -182.919 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.208 local terms energy: -126.577882 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -217.673252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.673252 (E_RNA) where: Base-Base interactions energy: -121.527 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.494 local terms energy: -95.652143 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -13.385 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: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -176.328940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.328940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.328940 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -48.174 Base-Backbone interact. energy: -1.326 local terms energy: -103.789315 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -123.091681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.091681 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -17.817 Base-Backbone interact. energy: -0.274 local terms energy: -90.337159 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -179.062819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.062819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.062819 (E_RNA) where: Base-Base interactions energy: -91.147 where: short stacking energy: -39.289 Base-Backbone interact. energy: -1.172 local terms energy: -86.744308 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -112.294174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.294174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.294174 (E_RNA) where: Base-Base interactions energy: -35.065 where: short stacking energy: -27.469 Base-Backbone interact. energy: -1.067 local terms energy: -76.162599 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -361.126286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.126286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126286 (E_RNA) where: Base-Base interactions energy: -234.654 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.214 local terms energy: -126.257985 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -14.340 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -364.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.000599 (E_RNA) where: Base-Base interactions energy: -240.028 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.673 local terms energy: -123.299005 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -308.670430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.670430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.670430 (E_RNA) where: Base-Base interactions energy: -186.454 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.985 local terms energy: -121.231022 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -325.086560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.086560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086560 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.121 local terms energy: -128.159299 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -27.843 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -299.432417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.432417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.432417 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.005 local terms energy: -111.254702 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -226.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.063323 (E_RNA) where: Base-Base interactions energy: -133.378 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.079 local terms energy: -92.605960 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -139.216713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.216713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.216713 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -40.673 Base-Backbone interact. energy: 1.088 local terms energy: -99.241800 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -178.375092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.375092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.375092 (E_RNA) where: Base-Base interactions energy: -92.958 where: short stacking energy: -41.026 Base-Backbone interact. energy: -0.412 local terms energy: -85.005669 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -124.596694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596694 (E_RNA) where: Base-Base interactions energy: -35.984 where: short stacking energy: -21.746 Base-Backbone interact. energy: -0.308 local terms energy: -88.304909 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -1.732 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -114.323457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.323457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.323457 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -22.438 Base-Backbone interact. energy: -0.508 local terms energy: -75.179146 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: 6.115 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -378.916685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.916685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.916685 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -107.995 Base-Backbone interact. energy: -0.140 local terms energy: -140.881751 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -375.696477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696477 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.803 local terms energy: -134.937260 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -26.918 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -312.881648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.881648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.881648 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.099 local terms energy: -117.510835 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -323.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.011871 (E_RNA) where: Base-Base interactions energy: -196.430 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.166 local terms energy: -126.416641 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -304.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.012484 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.489 local terms energy: -125.366384 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -233.416288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.416288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.416288 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.747 local terms energy: -81.909343 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -127.403762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.403762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.403762 (E_RNA) where: Base-Base interactions energy: -53.282 where: short stacking energy: -39.364 Base-Backbone interact. energy: 0.817 local terms energy: -74.938174 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: 4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -132.997517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.997517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.997517 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -23.655 Base-Backbone interact. energy: 0.678 local terms energy: -79.484941 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -115.965475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.965475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.965475 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -26.727 Base-Backbone interact. energy: 1.230 local terms energy: -87.767133 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -107.349847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.349847 (E_RNA) where: Base-Base interactions energy: -40.118 where: short stacking energy: -32.531 Base-Backbone interact. energy: 0.359 local terms energy: -67.590848 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -379.954253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.954253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.954253 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.007 local terms energy: -123.181876 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -370.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.657726 (E_RNA) where: Base-Base interactions energy: -238.590 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.329 local terms energy: -131.739189 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -370.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050049 (E_RNA) where: Base-Base interactions energy: -241.248 where: short stacking energy: -100.914 Base-Backbone interact. energy: -1.042 local terms energy: -127.760279 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -313.172843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.172843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.172843 (E_RNA) where: Base-Base interactions energy: -199.924 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.327 local terms energy: -112.922504 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -309.115645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.115645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.115645 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.127 local terms energy: -112.116584 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -25.839 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -260.269647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.269647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.269647 (E_RNA) where: Base-Base interactions energy: -163.845 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.324 local terms energy: -96.100546 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.238 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -154.541876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.541876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.541876 (E_RNA) where: Base-Base interactions energy: -58.773 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.412 local terms energy: -95.357179 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -122.438200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.438200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438200 (E_RNA) where: Base-Base interactions energy: -27.089 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.203 local terms energy: -95.146184 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -129.017390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.017390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.017390 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -35.854 Base-Backbone interact. energy: 0.759 local terms energy: -64.026154 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -134.807352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.807352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.807352 (E_RNA) where: Base-Base interactions energy: -42.762 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.350 local terms energy: -91.695257 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -410.283236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.283236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.283236 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.223 local terms energy: -125.391315 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -366.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.968239 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.386 local terms energy: -123.348143 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.341 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -365.716773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.716773 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -96.045 Base-Backbone interact. energy: 1.252 local terms energy: -125.517348 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -32.713 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -324.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.810340 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.406 local terms energy: -114.032420 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -307.100772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.100772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.100772 (E_RNA) where: Base-Base interactions energy: -193.012 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.446 local terms energy: -113.643283 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -296.113569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.113569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113569 (E_RNA) where: Base-Base interactions energy: -197.464 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.006 local terms energy: -98.644303 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -20.801 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -140.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.498147 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.437 local terms energy: -78.071992 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -137.854235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.854235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.854235 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.239 local terms energy: -91.701126 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -129.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.790554 (E_RNA) where: Base-Base interactions energy: -49.393 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.194 local terms energy: -80.203409 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -104.545675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545675 (E_RNA) where: Base-Base interactions energy: -30.616 where: short stacking energy: -23.061 Base-Backbone interact. energy: -0.349 local terms energy: -73.581371 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: 7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -392.932143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932143 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.627 local terms energy: -136.232862 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -385.344878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.344878 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -101.789 Base-Backbone interact. energy: 0.065 local terms energy: -133.493310 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -356.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.813344 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.199 local terms energy: -116.318956 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.487 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -319.020885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.020885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020885 (E_RNA) where: Base-Base interactions energy: -201.152 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.194 local terms energy: -117.675057 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -26.835 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -308.587660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.587660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.587660 (E_RNA) where: Base-Base interactions energy: -204.085 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.933 local terms energy: -103.569959 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -18.545 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -273.322699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.322699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.322699 (E_RNA) where: Base-Base interactions energy: -167.773 where: short stacking energy: -69.236 Base-Backbone interact. energy: -1.114 local terms energy: -104.435462 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -15.606 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -201.804341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.804341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804341 (E_RNA) where: Base-Base interactions energy: -103.690 where: short stacking energy: -52.180 Base-Backbone interact. energy: -0.355 local terms energy: -97.759645 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -157.569995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.569995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.569995 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.180 local terms energy: -86.858502 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -124.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.376820 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -27.694 Base-Backbone interact. energy: 1.362 local terms energy: -87.662149 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: 7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -122.564426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.564426 (E_RNA) where: Base-Base interactions energy: -40.974 where: short stacking energy: -26.970 Base-Backbone interact. energy: 1.147 local terms energy: -82.737645 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -396.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025392 (E_RNA) where: Base-Base interactions energy: -250.998 where: short stacking energy: -105.757 Base-Backbone interact. energy: 0.155 local terms energy: -145.182190 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -392.684463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.684463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.684463 (E_RNA) where: Base-Base interactions energy: -274.743 where: short stacking energy: -90.973 Base-Backbone interact. energy: -0.093 local terms energy: -117.848389 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -362.648045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.648045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.648045 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -91.526 Base-Backbone interact. energy: -1.523 local terms energy: -125.778740 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -332.227623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.227623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.227623 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -88.187 Base-Backbone interact. energy: -1.372 local terms energy: -112.351749 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -305.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.342533 (E_RNA) where: Base-Base interactions energy: -187.701 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.733 local terms energy: -116.908172 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -301.941347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941347 (E_RNA) where: Base-Base interactions energy: -177.529 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.046 local terms energy: -124.366499 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -211.544622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.544622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.544622 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.229 local terms energy: -101.823719 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -141.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.026370 (E_RNA) where: Base-Base interactions energy: -64.924 where: short stacking energy: -27.528 Base-Backbone interact. energy: 3.072 local terms energy: -79.174617 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: 5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -123.930530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.930530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.930530 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.300 local terms energy: -78.422998 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -0.360 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -114.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.809763 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -31.756 Base-Backbone interact. energy: -0.371 local terms energy: -81.506818 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -389.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.790944 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.003 local terms energy: -137.976502 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.627 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -375.248002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.248002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248002 (E_RNA) where: Base-Base interactions energy: -251.788 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.187 local terms energy: -123.273216 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -364.449215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.449215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.449215 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.198 local terms energy: -138.784510 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -338.750303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.750303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.750303 (E_RNA) where: Base-Base interactions energy: -220.752 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.011 local terms energy: -117.987589 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -293.784333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.784333 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.121 local terms energy: -113.350215 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -29.890 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -313.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.422504 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.060 local terms energy: -112.704778 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -29.998 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: 71 Temperature: 1.200000 Total energy: -225.542182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.542182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.542182 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -61.088 Base-Backbone interact. energy: -0.838 local terms energy: -91.503012 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -139.050965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.050965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.050965 (E_RNA) where: Base-Base interactions energy: -51.825 where: short stacking energy: -30.092 Base-Backbone interact. energy: 2.923 local terms energy: -90.149203 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -116.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.650934 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.778 local terms energy: -76.781248 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: 5.183 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -114.386903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.386903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.386903 (E_RNA) where: Base-Base interactions energy: -44.956 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.709 local terms energy: -68.721476 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: 8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -391.655922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.655922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.655922 (E_RNA) where: Base-Base interactions energy: -259.436 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.266 local terms energy: -131.954224 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -381.013573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.013573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.013573 (E_RNA) where: Base-Base interactions energy: -252.805 where: short stacking energy: -92.348 Base-Backbone interact. energy: -1.242 local terms energy: -126.967046 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -25.890 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -375.688877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688877 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.167 local terms energy: -127.773265 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -30.790 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -322.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.657286 (E_RNA) where: Base-Base interactions energy: -212.449 where: short stacking energy: -88.543 Base-Backbone interact. energy: 0.255 local terms energy: -110.463466 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -22.790 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -298.424623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.424623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.424623 (E_RNA) where: Base-Base interactions energy: -182.097 where: short stacking energy: -76.174 Base-Backbone interact. energy: 0.838 local terms energy: -117.166074 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -296.827228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.827228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.827228 (E_RNA) where: Base-Base interactions energy: -177.856 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.744 local terms energy: -118.226927 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -21.502 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -226.615416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.615416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615416 (E_RNA) where: Base-Base interactions energy: -128.496 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.489 local terms energy: -97.630693 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -112.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.470924 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -20.417 Base-Backbone interact. energy: -0.598 local terms energy: -69.058001 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -125.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.886208 (E_RNA) where: Base-Base interactions energy: -38.384 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.489 local terms energy: -87.013762 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -122.563421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.563421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.563421 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.332 local terms energy: -74.949817 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -1.786 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -389.106454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.106454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.106454 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.357 local terms energy: -129.321552 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -372.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087924 (E_RNA) where: Base-Base interactions energy: -244.960 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.699 local terms energy: -126.429230 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.841 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -356.420874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.420874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.420874 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.155 local terms energy: -114.186356 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -318.844094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844094 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.276 local terms energy: -122.443286 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -304.151568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.151568 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -73.075 Base-Backbone interact. energy: 2.719 local terms energy: -123.538498 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -224.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903631 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -58.640 Base-Backbone interact. energy: 0.752 local terms energy: -94.601698 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -14.852 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -284.887084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.887084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887084 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -70.907 Base-Backbone interact. energy: 1.184 local terms energy: -113.424066 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -121.531696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.531696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.531696 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.136 local terms energy: -80.340459 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -131.295677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.295677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.295677 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -25.455 Base-Backbone interact. energy: 0.062 local terms energy: -87.392634 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -105.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.912463 (E_RNA) where: Base-Base interactions energy: -27.658 where: short stacking energy: -19.114 Base-Backbone interact. energy: -0.285 local terms energy: -77.969576 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -394.182093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.182093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.182093 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -95.494 Base-Backbone interact. energy: -0.227 local terms energy: -140.634213 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -33.186 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: 74 Temperature: 0.950000 Total energy: -386.084817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.084817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084817 (E_RNA) where: Base-Base interactions energy: -257.358 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.367 local terms energy: -128.359777 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -360.450392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.450392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.450392 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.962 local terms energy: -127.187804 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -305.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.942105 (E_RNA) where: Base-Base interactions energy: -183.811 where: short stacking energy: -81.968 Base-Backbone interact. energy: 1.728 local terms energy: -123.858990 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -235.902333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.902333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.902333 (E_RNA) where: Base-Base interactions energy: -128.261 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.703 local terms energy: -106.938206 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -242.154310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.154310 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -58.598 Base-Backbone interact. energy: -1.667 local terms energy: -106.927739 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -281.007339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.007339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007339 (E_RNA) where: Base-Base interactions energy: -178.343 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.359 local terms energy: -102.305459 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -130.870278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.870278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.870278 (E_RNA) where: Base-Base interactions energy: -41.116 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.367 local terms energy: -89.386407 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -112.011789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.011789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.011789 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -24.163 Base-Backbone interact. energy: 0.096 local terms energy: -85.925711 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -109.713421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.713421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.713421 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -18.674 Base-Backbone interact. energy: -0.926 local terms energy: -77.719566 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: 10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -398.310575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.310575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.310575 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.106 local terms energy: -126.694239 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -36.221 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -393.933053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933053 (E_RNA) where: Base-Base interactions energy: -266.312 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.317 local terms energy: -127.304201 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -363.789229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.789229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789229 (E_RNA) where: Base-Base interactions energy: -243.361 where: short stacking energy: -92.015 Base-Backbone interact. energy: 0.763 local terms energy: -121.191396 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -28.387 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: 75 Temperature: 1.050000 Total energy: -316.868153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.868153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868153 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -86.422 Base-Backbone interact. energy: -1.552 local terms energy: -124.280885 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.942 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -281.829431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.829431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.829431 (E_RNA) where: Base-Base interactions energy: -163.504 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.297 local terms energy: -118.027859 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -24.010 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -292.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.657556 (E_RNA) where: Base-Base interactions energy: -190.319 where: short stacking energy: -89.791 Base-Backbone interact. energy: -1.266 local terms energy: -101.072304 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -188.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.692843 (E_RNA) where: Base-Base interactions energy: -104.316 where: short stacking energy: -41.935 Base-Backbone interact. energy: 1.379 local terms energy: -85.756306 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -7.294 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -128.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.675191 (E_RNA) where: Base-Base interactions energy: -39.296 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.035 local terms energy: -89.343984 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -126.054539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.054539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.054539 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -27.882 Base-Backbone interact. energy: -1.155 local terms energy: -87.161647 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -8.774 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: 75 Temperature: 1.350000 Total energy: -116.414733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.414733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.414733 (E_RNA) where: Base-Base interactions energy: -42.223 where: short stacking energy: -33.747 Base-Backbone interact. energy: 1.662 local terms energy: -75.854679 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -395.419885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.419885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.419885 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.050 local terms energy: -123.832752 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -28.341 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -387.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.196483 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -95.470 Base-Backbone interact. energy: -0.139 local terms energy: -133.341194 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -32.939 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -339.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.662741 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -82.843 Base-Backbone interact. energy: -0.115 local terms energy: -119.297875 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -337.022702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.022702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.022702 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.371 local terms energy: -124.648846 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -304.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.805992 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.149 local terms energy: -102.029923 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -299.738751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.738751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738751 (E_RNA) where: Base-Base interactions energy: -185.612 where: short stacking energy: -88.546 Base-Backbone interact. energy: -1.079 local terms energy: -113.047820 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -23.835 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -151.895586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.895586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.895586 (E_RNA) where: Base-Base interactions energy: -77.825 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.692 local terms energy: -73.378188 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: 4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.513380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.513380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.513380 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -41.964 Base-Backbone interact. energy: -1.012 local terms energy: -76.417165 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -6.387 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -132.983492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.983492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.983492 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -39.750 Base-Backbone interact. energy: -1.224 local terms energy: -74.591786 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -120.877944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.877944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.877944 (E_RNA) where: Base-Base interactions energy: -48.611 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.243 local terms energy: -72.023658 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -4.509 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -388.188974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.188974 (E_RNA) where: Base-Base interactions energy: -252.865 where: short stacking energy: -97.113 Base-Backbone interact. energy: 0.109 local terms energy: -135.432858 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -27.043 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.711999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.711999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.711999 (E_RNA) where: Base-Base interactions energy: -250.388 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.151 local terms energy: -133.172986 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -375.041633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.041633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.041633 (E_RNA) where: Base-Base interactions energy: -247.544 where: short stacking energy: -107.483 Base-Backbone interact. energy: -0.262 local terms energy: -127.235180 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -14.560 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -306.368138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.368138 (E_RNA) where: Base-Base interactions energy: -192.143 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.162 local terms energy: -114.062282 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -292.351602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.351602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.351602 (E_RNA) where: Base-Base interactions energy: -180.212 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.429 local terms energy: -111.710488 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -303.700088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.700088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.700088 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.827 local terms energy: -112.834186 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -149.853207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.853207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.853207 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -48.844 Base-Backbone interact. energy: -0.429 local terms energy: -81.060781 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -119.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.759250 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -31.536 Base-Backbone interact. energy: -1.205 local terms energy: -75.703486 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -121.057578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.057578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.057578 (E_RNA) where: Base-Base interactions energy: -38.062 where: short stacking energy: -36.909 Base-Backbone interact. energy: -1.149 local terms energy: -81.846592 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -3.506 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: 77 Temperature: 1.350000 Total energy: -119.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.573362 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -36.079 Base-Backbone interact. energy: -0.435 local terms energy: -82.289269 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -5.332 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -377.798686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.798686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.798686 (E_RNA) where: Base-Base interactions energy: -245.707 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.773 local terms energy: -131.318077 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -392.174598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.174598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.174598 (E_RNA) where: Base-Base interactions energy: -262.144 where: short stacking energy: -103.323 Base-Backbone interact. energy: 2.773 local terms energy: -132.804065 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -31.907 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -381.376436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.376436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.376436 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.190 local terms energy: -118.447364 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -338.092825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.092825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.092825 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.264 local terms energy: -114.142329 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -27.043 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -316.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.522138 (E_RNA) where: Base-Base interactions energy: -206.939 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.134 local terms energy: -109.449470 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -284.118480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118480 (E_RNA) where: Base-Base interactions energy: -179.699 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.642 local terms energy: -105.061768 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -152.516054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.516054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.516054 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -42.516 Base-Backbone interact. energy: 2.986 local terms energy: -84.201267 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -127.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.231547 (E_RNA) where: Base-Base interactions energy: -41.042 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.222 local terms energy: -85.967761 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -123.041924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041924 (E_RNA) where: Base-Base interactions energy: -36.260 where: short stacking energy: -32.182 Base-Backbone interact. energy: 0.159 local terms energy: -86.940037 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -111.722462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722462 (E_RNA) where: Base-Base interactions energy: -29.335 where: short stacking energy: -22.798 Base-Backbone interact. energy: -0.380 local terms energy: -82.007555 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -383.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091036 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -93.257 Base-Backbone interact. energy: -1.104 local terms energy: -133.364643 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -32.937 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -392.726168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.726168 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.398 local terms energy: -123.830414 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -30.090 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -376.247873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.247873 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.254 local terms energy: -134.375941 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -344.083891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.083891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.083891 (E_RNA) where: Base-Base interactions energy: -224.819 where: short stacking energy: -88.110 Base-Backbone interact. energy: -1.342 local terms energy: -117.922505 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -292.967161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.967161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.967161 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.221 local terms energy: -112.984628 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -294.688521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688521 (E_RNA) where: Base-Base interactions energy: -190.132 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.966 local terms energy: -103.589683 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -125.929424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.929424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.929424 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -44.037 Base-Backbone interact. energy: -0.146 local terms energy: -74.526491 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -128.681858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.681858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.681858 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -34.869 Base-Backbone interact. energy: -0.053 local terms energy: -85.335215 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -114.868371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.868371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.868371 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -33.203 Base-Backbone interact. energy: 0.959 local terms energy: -80.841998 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -110.862683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.862683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.862683 (E_RNA) where: Base-Base interactions energy: -29.517 where: short stacking energy: -27.122 Base-Backbone interact. energy: -0.368 local terms energy: -80.977555 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -396.956650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.956650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.956650 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.044 local terms energy: -138.334822 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -32.535 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -380.446875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.446875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446875 (E_RNA) where: Base-Base interactions energy: -247.605 where: short stacking energy: -95.899 Base-Backbone interact. energy: -1.083 local terms energy: -131.758702 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -387.521253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.521253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.521253 (E_RNA) where: Base-Base interactions energy: -246.784 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.118 local terms energy: -140.618861 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -373.537488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537488 (E_RNA) where: Base-Base interactions energy: -239.691 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.204 local terms energy: -133.642371 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -320.294758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.294758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.294758 (E_RNA) where: Base-Base interactions energy: -203.588 where: short stacking energy: -99.062 Base-Backbone interact. energy: -0.136 local terms energy: -116.570925 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -11.507 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -307.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053416 (E_RNA) where: Base-Base interactions energy: -189.279 where: short stacking energy: -82.122 Base-Backbone interact. energy: 1.390 local terms energy: -119.164603 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -131.449488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.449488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.449488 (E_RNA) where: Base-Base interactions energy: -49.616 where: short stacking energy: -38.177 Base-Backbone interact. energy: -0.178 local terms energy: -81.654582 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -123.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.108484 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -35.273 Base-Backbone interact. energy: -1.384 local terms energy: -84.651665 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -113.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.613391 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.371 local terms energy: -80.359934 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: 7.549 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -116.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.682244 (E_RNA) where: Base-Base interactions energy: -34.464 where: short stacking energy: -31.346 Base-Backbone interact. energy: 0.012 local terms energy: -82.230309 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -392.718371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.718371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.718371 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.571 local terms energy: -122.227579 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -15.750 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -390.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824448 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.751 local terms energy: -131.552660 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -37.243 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -366.818134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.818134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818134 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.184 local terms energy: -125.959777 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -333.740523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.740523 (E_RNA) where: Base-Base interactions energy: -217.152 where: short stacking energy: -91.123 Base-Backbone interact. energy: -0.325 local terms energy: -116.263679 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -314.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.555183 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.775 local terms energy: -114.195017 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -25.403 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -298.894387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.894387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.894387 (E_RNA) where: Base-Base interactions energy: -181.985 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.109 local terms energy: -116.800287 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -134.496626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.496626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496626 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.378 local terms energy: -87.157112 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -137.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.907524 (E_RNA) where: Base-Base interactions energy: -58.918 where: short stacking energy: -37.697 Base-Backbone interact. energy: -1.041 local terms energy: -77.947741 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -121.083469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.083469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.083469 (E_RNA) where: Base-Base interactions energy: -37.252 where: short stacking energy: -32.114 Base-Backbone interact. energy: -0.414 local terms energy: -83.417911 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -121.971940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.971940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.971940 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -32.164 Base-Backbone interact. energy: -0.222 local terms energy: -70.125742 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -2.030 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: 82 Temperature: 0.900000 Total energy: -396.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.907493 (E_RNA) where: Base-Base interactions energy: -261.896 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.027 local terms energy: -134.985175 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -370.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.549779 (E_RNA) where: Base-Base interactions energy: -244.187 where: short stacking energy: -90.134 Base-Backbone interact. energy: 0.294 local terms energy: -126.657102 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -351.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.284877 (E_RNA) where: Base-Base interactions energy: -224.826 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.529 local terms energy: -125.929501 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -28.374 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -364.676001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.676001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.676001 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -92.445 Base-Backbone interact. energy: 2.217 local terms energy: -127.661000 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -29.094 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -312.965109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.965109 (E_RNA) where: Base-Base interactions energy: -202.497 where: short stacking energy: -89.745 Base-Backbone interact. energy: 0.341 local terms energy: -110.809283 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -299.496836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.496836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.496836 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.447 local terms energy: -107.408140 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -21.256 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -134.600005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.600005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.600005 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -48.154 Base-Backbone interact. energy: -0.360 local terms energy: -87.185599 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -140.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.028296 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -36.283 Base-Backbone interact. energy: -1.216 local terms energy: -86.190992 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -133.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.951933 (E_RNA) where: Base-Base interactions energy: -41.564 where: short stacking energy: -39.650 Base-Backbone interact. energy: -0.886 local terms energy: -91.502416 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -117.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.994655 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -17.827 Base-Backbone interact. energy: 1.626 local terms energy: -75.713517 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: 5.801 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -405.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102167 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.085 local terms energy: -136.624073 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -390.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066805 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -106.942 Base-Backbone interact. energy: -1.920 local terms energy: -130.256058 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -346.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.041973 (E_RNA) where: Base-Base interactions energy: -207.183 where: short stacking energy: -95.255 Base-Backbone interact. energy: 0.348 local terms energy: -139.206337 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -356.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.455236 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.186 local terms energy: -126.759277 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -27.417 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -319.494972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494972 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.078 local terms energy: -116.176511 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -27.385 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -289.300278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.300278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.300278 (E_RNA) where: Base-Base interactions energy: -176.341 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.304 local terms energy: -112.655045 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -131.322406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322406 (E_RNA) where: Base-Base interactions energy: -59.110 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.653 local terms energy: -71.559742 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -127.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.970819 (E_RNA) where: Base-Base interactions energy: -46.828 where: short stacking energy: -44.033 Base-Backbone interact. energy: 0.260 local terms energy: -81.403056 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -135.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.212516 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -35.842 Base-Backbone interact. energy: 0.563 local terms energy: -71.417208 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -124.278345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.278345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.278345 (E_RNA) where: Base-Base interactions energy: -45.048 where: short stacking energy: -34.953 Base-Backbone interact. energy: -0.151 local terms energy: -79.079419 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -411.060230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.060230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060230 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.554 local terms energy: -139.471594 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -374.895512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.895512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.895512 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -93.718 Base-Backbone interact. energy: -0.881 local terms energy: -125.539479 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -15.430 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -357.811237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.811237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811237 (E_RNA) where: Base-Base interactions energy: -229.778 where: short stacking energy: -99.398 Base-Backbone interact. energy: -1.193 local terms energy: -126.839991 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -329.869234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.869234 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -99.848 Base-Backbone interact. energy: -0.112 local terms energy: -119.098803 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -29.167 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: 84 Temperature: 1.100000 Total energy: -301.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.556231 (E_RNA) where: Base-Base interactions energy: -189.452 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.908 local terms energy: -111.195738 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -298.707992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.707992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.707992 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -81.464 Base-Backbone interact. energy: 1.365 local terms energy: -110.155399 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -138.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.619703 (E_RNA) where: Base-Base interactions energy: -65.085 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.293 local terms energy: -73.241416 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -142.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.951985 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.487 local terms energy: -88.688549 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -2.441 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.894310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.894310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.894310 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -28.469 Base-Backbone interact. energy: -1.134 local terms energy: -81.269132 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -113.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.409845 (E_RNA) where: Base-Base interactions energy: -28.323 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.179 local terms energy: -84.907733 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -400.948871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.948871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948871 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.235 local terms energy: -140.567991 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -35.715 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -386.647340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.647340 (E_RNA) where: Base-Base interactions energy: -252.650 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.701 local terms energy: -133.296270 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -331.234154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.234154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234154 (E_RNA) where: Base-Base interactions energy: -211.370 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.124 local terms energy: -119.740295 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.500 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -304.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912120 (E_RNA) where: Base-Base interactions energy: -191.108 where: short stacking energy: -91.485 Base-Backbone interact. energy: 0.794 local terms energy: -114.597677 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -302.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881296 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.227 local terms energy: -118.766451 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -23.734 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -294.796726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.796726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.796726 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.681 local terms energy: -109.450912 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -151.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.832882 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.158 local terms energy: -90.857793 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -5.738 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -128.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594821 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -32.315 Base-Backbone interact. energy: 0.082 local terms energy: -84.974688 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -124.463930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.463930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.463930 (E_RNA) where: Base-Base interactions energy: -43.397 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.289 local terms energy: -80.778498 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -128.983642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.983642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.983642 (E_RNA) where: Base-Base interactions energy: -55.963 where: short stacking energy: -25.876 Base-Backbone interact. energy: 0.423 local terms energy: -73.443783 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: 5.801 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -404.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093570 (E_RNA) where: Base-Base interactions energy: -271.343 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.309 local terms energy: -132.442071 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.128 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -393.097689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097689 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -106.350 Base-Backbone interact. energy: 0.907 local terms energy: -133.480602 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.833 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: 86 Temperature: 1.000000 Total energy: -339.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738588 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -95.218 Base-Backbone interact. energy: 1.008 local terms energy: -132.968400 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -327.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126749 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.555 local terms energy: -108.058550 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -294.693959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.693959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693959 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -79.695 Base-Backbone interact. energy: -0.563 local terms energy: -117.007432 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -17.918 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -304.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.526738 (E_RNA) where: Base-Base interactions energy: -190.847 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.106 local terms energy: -113.573745 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -28.747 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -176.902780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.902780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.902780 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -50.132 Base-Backbone interact. energy: -1.448 local terms energy: -83.957401 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -9.272 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -134.102877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.102877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.102877 (E_RNA) where: Base-Base interactions energy: -51.942 where: short stacking energy: -32.381 Base-Backbone interact. energy: -0.324 local terms energy: -81.836839 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -113.432674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.432674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.432674 (E_RNA) where: Base-Base interactions energy: -30.374 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.440 local terms energy: -82.618796 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -116.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.893300 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.280 local terms energy: -70.773437 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: 0.541 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: 87 Temperature: 0.900000 Total energy: -407.927274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.927274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.927274 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -114.163 Base-Backbone interact. energy: -1.709 local terms energy: -138.820706 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -390.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.423147 (E_RNA) where: Base-Base interactions energy: -260.909 where: short stacking energy: -100.657 Base-Backbone interact. energy: 0.294 local terms energy: -129.808550 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -33.053 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -331.338650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.338650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338650 (E_RNA) where: Base-Base interactions energy: -200.481 where: short stacking energy: -102.624 Base-Backbone interact. energy: 0.755 local terms energy: -131.612784 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -308.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.459804 (E_RNA) where: Base-Base interactions energy: -195.104 where: short stacking energy: -74.772 Base-Backbone interact. energy: 0.316 local terms energy: -113.671276 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -21.947 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -318.188804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.188804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.188804 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -94.316 Base-Backbone interact. energy: 1.059 local terms energy: -119.880675 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -298.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.645069 (E_RNA) where: Base-Base interactions energy: -192.711 where: short stacking energy: -96.262 Base-Backbone interact. energy: -1.082 local terms energy: -104.852580 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.860 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: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -185.251233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.251233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.251233 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.178 local terms energy: -103.908071 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -15.675 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -138.816741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.816741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816741 (E_RNA) where: Base-Base interactions energy: -59.617 where: short stacking energy: -31.551 Base-Backbone interact. energy: 0.713 local terms energy: -79.912165 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -129.754328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754328 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.703 local terms energy: -78.957610 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -6.527 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -119.050968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.050968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.050968 (E_RNA) where: Base-Base interactions energy: -50.455 where: short stacking energy: -39.848 Base-Backbone interact. energy: 1.522 local terms energy: -70.118131 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -408.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.311862 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -112.620 Base-Backbone interact. energy: -1.767 local terms energy: -149.989775 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -392.720100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.720100 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -104.710 Base-Backbone interact. energy: -0.150 local terms energy: -132.027571 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -31.048 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -314.453603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453603 (E_RNA) where: Base-Base interactions energy: -183.261 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.115 local terms energy: -131.077739 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -348.312220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.312220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312220 (E_RNA) where: Base-Base interactions energy: -222.485 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.246 local terms energy: -125.581557 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -302.268578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.268578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268578 (E_RNA) where: Base-Base interactions energy: -181.679 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.544 local terms energy: -120.045749 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -283.860935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860935 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -83.846 Base-Backbone interact. energy: 1.770 local terms energy: -102.266759 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -140.505595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.505595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.505595 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -45.568 Base-Backbone interact. energy: -0.212 local terms energy: -94.072133 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -15.052 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -124.848075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.848075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.848075 (E_RNA) where: Base-Base interactions energy: -50.938 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.927 local terms energy: -72.982959 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -121.125292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125292 (E_RNA) where: Base-Base interactions energy: -34.104 where: short stacking energy: -19.577 Base-Backbone interact. energy: -0.232 local terms energy: -86.789296 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: 3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -118.681865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.681865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.681865 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -31.974 Base-Backbone interact. energy: 0.026 local terms energy: -76.837912 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -2.499 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: 89 Temperature: 0.900000 Total energy: -397.064042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.064042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.064042 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -102.412 Base-Backbone interact. energy: -2.275 local terms energy: -134.037708 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -35.521 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -389.147177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147177 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.037 local terms energy: -125.214695 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -32.642 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: 89 Temperature: 1.000000 Total energy: -325.701533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701533 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -94.772 Base-Backbone interact. energy: 0.032 local terms energy: -124.100275 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.702 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -346.046427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046427 (E_RNA) where: Base-Base interactions energy: -223.962 where: short stacking energy: -102.249 Base-Backbone interact. energy: -0.430 local terms energy: -121.655396 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -321.748733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.748733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.748733 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.321 local terms energy: -116.616332 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -311.397271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.397271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.397271 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -81.991 Base-Backbone interact. energy: -1.261 local terms energy: -105.585562 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -129.096991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.096991 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.174 local terms energy: -85.209790 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.907 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -130.651522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.651522 (E_RNA) where: Base-Base interactions energy: -42.609 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.903 local terms energy: -87.139728 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -123.460676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.460676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.460676 (E_RNA) where: Base-Base interactions energy: -42.597 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.768 local terms energy: -80.095984 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: 2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -101.925092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925092 (E_RNA) where: Base-Base interactions energy: -26.364 where: short stacking energy: -17.360 Base-Backbone interact. energy: -0.433 local terms energy: -75.127961 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -390.049060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.049060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049060 (E_RNA) where: Base-Base interactions energy: -252.417 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.316 local terms energy: -137.315280 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -389.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180385 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.254 local terms energy: -125.521915 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -35.248 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -350.115907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.115907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.115907 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.718 local terms energy: -128.583036 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -34.732 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: 90 Temperature: 1.050000 Total energy: -327.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.432890 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -90.181 Base-Backbone interact. energy: -0.134 local terms energy: -117.259867 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -320.539082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.539082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539082 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.462 local terms energy: -118.145704 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -24.026 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -303.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311036 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.126 local terms energy: -103.640669 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -22.591 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -137.337471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.337471 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -42.569 Base-Backbone interact. energy: 0.349 local terms energy: -95.117064 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -12.969 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -154.322232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.322232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.322232 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.843 local terms energy: -80.981813 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -120.421606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421606 (E_RNA) where: Base-Base interactions energy: -30.869 where: short stacking energy: -25.733 Base-Backbone interact. energy: -0.628 local terms energy: -88.924817 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -113.205892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.205892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.205892 (E_RNA) where: Base-Base interactions energy: -31.429 where: short stacking energy: -19.607 Base-Backbone interact. energy: 1.788 local terms energy: -83.564635 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -400.338413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.338413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.338413 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -107.429 Base-Backbone interact. energy: 0.524 local terms energy: -125.026373 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -345.012006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.012006 (E_RNA) where: Base-Base interactions energy: -218.588 where: short stacking energy: -87.709 Base-Backbone interact. energy: -1.218 local terms energy: -125.205204 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -375.286827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.286827 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.192 local terms energy: -122.397482 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -34.102 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -316.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.886331 (E_RNA) where: Base-Base interactions energy: -187.512 where: short stacking energy: -84.238 Base-Backbone interact. energy: 0.256 local terms energy: -129.630359 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -304.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.429756 (E_RNA) where: Base-Base interactions energy: -195.452 where: short stacking energy: -82.472 Base-Backbone interact. energy: -1.665 local terms energy: -107.312960 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -290.756542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756542 (E_RNA) where: Base-Base interactions energy: -176.132 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.174 local terms energy: -114.450674 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -136.394678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.394678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.394678 (E_RNA) where: Base-Base interactions energy: -43.450 where: short stacking energy: -38.226 Base-Backbone interact. energy: -0.353 local terms energy: -92.591492 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -16.748 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -125.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.234032 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.169 local terms energy: -91.707743 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -131.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807942 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.079 local terms energy: -85.744512 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -10.676 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -119.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.861663 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.582 local terms energy: -89.435577 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -2.607 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -393.940504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.940504 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.112 local terms energy: -136.245959 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -352.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198032 (E_RNA) where: Base-Base interactions energy: -219.766 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.116 local terms energy: -132.315959 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -29.051 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -359.000629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000629 (E_RNA) where: Base-Base interactions energy: -246.496 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.127 local terms energy: -112.377607 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -26.864 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -302.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.647827 (E_RNA) where: Base-Base interactions energy: -175.489 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.077 local terms energy: -127.081225 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -296.020086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.020086 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.105 local terms energy: -116.764560 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -289.706645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.706645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.706645 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.455 local terms energy: -111.797764 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -130.391790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.391790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.391790 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -29.320 Base-Backbone interact. energy: 0.004 local terms energy: -97.500797 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.593 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -147.345358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.345358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.345358 (E_RNA) where: Base-Base interactions energy: -62.409 where: short stacking energy: -24.367 Base-Backbone interact. energy: -0.342 local terms energy: -84.595252 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -116.426647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.426647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.426647 (E_RNA) where: Base-Base interactions energy: -59.773 where: short stacking energy: -28.625 Base-Backbone interact. energy: -0.412 local terms energy: -56.241473 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: 8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -126.463081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.463081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.463081 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.829 local terms energy: -77.691793 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -12.273 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -402.917910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.917910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.917910 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.150 local terms energy: -136.361927 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -380.354213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.354213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.354213 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -109.181 Base-Backbone interact. energy: -1.069 local terms energy: -129.014128 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.687 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -328.968423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968423 (E_RNA) where: Base-Base interactions energy: -209.024 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.277 local terms energy: -119.666953 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -27.816 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -312.956232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.956232 (E_RNA) where: Base-Base interactions energy: -189.260 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.169 local terms energy: -123.527257 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -24.679 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -306.598135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598135 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -89.857 Base-Backbone interact. energy: 0.497 local terms energy: -116.880062 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -292.135017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.135017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.135017 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.318 local terms energy: -106.857746 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -22.477 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -145.806332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.806332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.806332 (E_RNA) where: Base-Base interactions energy: -53.714 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.359 local terms energy: -91.732712 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -129.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.870257 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -34.446 Base-Backbone interact. energy: 0.776 local terms energy: -80.718101 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -142.296259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.296259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.296259 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -39.847 Base-Backbone interact. energy: 0.485 local terms energy: -78.013157 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 1.938 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -124.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.757823 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -33.117 Base-Backbone interact. energy: 1.566 local terms energy: -65.865304 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -395.087998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087998 (E_RNA) where: Base-Base interactions energy: -259.958 where: short stacking energy: -107.362 Base-Backbone interact. energy: 0.766 local terms energy: -135.895782 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -379.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.303514 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.918 local terms energy: -131.181418 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -334.358173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358173 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -89.304 Base-Backbone interact. energy: 0.515 local terms energy: -134.507582 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -318.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.070858 (E_RNA) where: Base-Base interactions energy: -199.134 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.108 local terms energy: -118.828520 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -19.700 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -302.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.885430 (E_RNA) where: Base-Base interactions energy: -187.115 where: short stacking energy: -78.334 Base-Backbone interact. energy: 3.158 local terms energy: -118.928712 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -20.020 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -297.759016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.759016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.759016 (E_RNA) where: Base-Base interactions energy: -180.142 where: short stacking energy: -82.355 Base-Backbone interact. energy: -1.209 local terms energy: -116.408627 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.008 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -138.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.957352 (E_RNA) where: Base-Base interactions energy: -56.293 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.303 local terms energy: -82.361782 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -5.738 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -127.580235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.580235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.580235 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -37.410 Base-Backbone interact. energy: -0.485 local terms energy: -80.904980 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -116.952245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952245 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -29.620 Base-Backbone interact. energy: -0.293 local terms energy: -79.993572 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -112.033244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.033244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.033244 (E_RNA) where: Base-Base interactions energy: -36.762 where: short stacking energy: -28.942 Base-Backbone interact. energy: -0.403 local terms energy: -74.867792 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 1.008 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -395.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.034429 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.888 local terms energy: -138.863556 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -378.307187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.307187 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.302 local terms energy: -138.357324 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.917 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -319.112147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112147 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.133 local terms energy: -122.652065 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -19.694 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -304.789834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.789834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789834 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -99.925 Base-Backbone interact. energy: 0.037 local terms energy: -112.876035 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -302.878360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.878360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.878360 (E_RNA) where: Base-Base interactions energy: -186.503 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.408 local terms energy: -115.967531 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -21.732 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: 95 Temperature: 1.150000 Total energy: -293.281648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.281648 (E_RNA) where: Base-Base interactions energy: -183.291 where: short stacking energy: -76.809 Base-Backbone interact. energy: 0.946 local terms energy: -110.936125 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -21.748 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -154.559221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.559221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.559221 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.321 local terms energy: -87.601788 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -143.632401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.632401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.632401 (E_RNA) where: Base-Base interactions energy: -76.635 where: short stacking energy: -40.314 Base-Backbone interact. energy: 1.265 local terms energy: -68.262085 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -128.825524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.825524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.825524 (E_RNA) where: Base-Base interactions energy: -43.139 where: short stacking energy: -36.263 Base-Backbone interact. energy: 2.663 local terms energy: -88.349379 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -116.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.657556 (E_RNA) where: Base-Base interactions energy: -34.240 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.129 local terms energy: -82.288637 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: 1.532 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -391.981835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981835 (E_RNA) where: Base-Base interactions energy: -259.829 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.938 local terms energy: -131.214822 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.989 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -371.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.217080 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.224 local terms energy: -134.276614 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.461 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -348.668345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.668345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.668345 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.243 local terms energy: -124.306624 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -33.231 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -322.702640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.702640 (E_RNA) where: Base-Base interactions energy: -211.002 where: short stacking energy: -96.414 Base-Backbone interact. energy: 0.200 local terms energy: -111.901284 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -296.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518567 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -73.603 Base-Backbone interact. energy: 0.029 local terms energy: -112.679709 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -18.719 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: 96 Temperature: 1.150000 Total energy: -300.758998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758998 (E_RNA) where: Base-Base interactions energy: -190.461 where: short stacking energy: -90.633 Base-Backbone interact. energy: -0.174 local terms energy: -110.124340 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -124.369137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.369137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.369137 (E_RNA) where: Base-Base interactions energy: -33.494 where: short stacking energy: -22.393 Base-Backbone interact. energy: -1.441 local terms energy: -89.433672 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: 5.390 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -123.760097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.760097 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -24.742 Base-Backbone interact. energy: -0.553 local terms energy: -76.571949 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -130.746255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.746255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.746255 (E_RNA) where: Base-Base interactions energy: -36.937 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.168 local terms energy: -93.641182 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -4.595 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -121.630956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.630956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.630956 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -35.553 Base-Backbone interact. energy: -0.140 local terms energy: -76.955763 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -400.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.264621 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -109.067 Base-Backbone interact. energy: 0.654 local terms energy: -135.956318 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.388 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -377.628371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628371 (E_RNA) where: Base-Base interactions energy: -245.906 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.098 local terms energy: -131.624709 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -32.398 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -357.971939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.971939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.971939 (E_RNA) where: Base-Base interactions energy: -225.161 where: short stacking energy: -101.504 Base-Backbone interact. energy: -0.380 local terms energy: -132.430645 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -311.329089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.329089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329089 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.098 local terms energy: -115.776512 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -294.577457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.577457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.577457 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.255 local terms energy: -116.431605 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -28.699 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -297.732415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732415 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -79.463 Base-Backbone interact. energy: -1.502 local terms energy: -118.379394 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -138.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.579654 (E_RNA) where: Base-Base interactions energy: -50.437 where: short stacking energy: -38.306 Base-Backbone interact. energy: -0.417 local terms energy: -87.726292 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -133.275568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.275568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.275568 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.345 local terms energy: -86.347428 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -125.644263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.644263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.644263 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -38.840 Base-Backbone interact. energy: -1.125 local terms energy: -83.754477 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -111.713986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.713986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.713986 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -21.727 Base-Backbone interact. energy: -0.578 local terms energy: -70.439855 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 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: -256.235 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.101 local terms energy: -133.577155 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -369.024271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.024271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.024271 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.048 local terms energy: -132.051981 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -357.899067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.899067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.899067 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.218 local terms energy: -127.734372 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.326 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -314.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203372 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -79.947 Base-Backbone interact. energy: -1.229 local terms energy: -116.566822 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -18.777 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -321.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.858628 (E_RNA) where: Base-Base interactions energy: -208.912 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.265 local terms energy: -112.681294 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -20.104 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -295.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.585909 (E_RNA) where: Base-Base interactions energy: -199.853 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.344 local terms energy: -94.388932 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -20.395 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -143.855083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.855083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.855083 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.421 local terms energy: -79.774893 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -9.685 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -141.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.914161 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.909 local terms energy: -91.462564 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -4.164 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -114.989651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.989651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.989651 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -28.820 Base-Backbone interact. energy: 1.234 local terms energy: -72.051066 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: 0.346 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -120.358743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358743 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.002 local terms energy: -76.763026 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -3.273 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -382.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538688 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.658 local terms energy: -132.185147 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -379.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.579634 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -103.130 Base-Backbone interact. energy: -1.266 local terms energy: -133.461631 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -360.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961887 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -92.935 Base-Backbone interact. energy: 1.708 local terms energy: -138.034780 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.998 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -345.889990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.889990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.889990 (E_RNA) where: Base-Base interactions energy: -213.788 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.415 local terms energy: -131.686938 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -326.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596898 (E_RNA) where: Base-Base interactions energy: -205.994 where: short stacking energy: -89.257 Base-Backbone interact. energy: 0.679 local terms energy: -121.282129 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -297.869431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.869431 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.023 local terms energy: -117.473515 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -141.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.331929 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -35.774 Base-Backbone interact. energy: -0.573 local terms energy: -88.794962 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -109.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.253442 (E_RNA) where: Base-Base interactions energy: -25.979 where: short stacking energy: -19.255 Base-Backbone interact. energy: -0.517 local terms energy: -82.757806 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -120.419411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419411 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -32.598 Base-Backbone interact. energy: -1.728 local terms energy: -78.362477 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: 3.899 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -117.032008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032008 (E_RNA) where: Base-Base interactions energy: -49.114 where: short stacking energy: -31.337 Base-Backbone interact. energy: -1.686 local terms energy: -66.232373 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -11.082 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -391.253269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.253269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253269 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -99.084 Base-Backbone interact. energy: 0.027 local terms energy: -135.618952 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -379.120096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120096 (E_RNA) where: Base-Base interactions energy: -237.572 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.181 local terms energy: -141.367576 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -39.086 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -368.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.449686 (E_RNA) where: Base-Base interactions energy: -227.865 where: short stacking energy: -84.700 Base-Backbone interact. energy: 0.411 local terms energy: -140.995212 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.671 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -346.934662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934662 (E_RNA) where: Base-Base interactions energy: -225.687 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.549 local terms energy: -120.698765 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -301.933415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933415 (E_RNA) where: Base-Base interactions energy: -178.489 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.111 local terms energy: -123.333734 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -293.766758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.766758 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.197 local terms energy: -105.465612 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -24.737 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -130.506171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.506171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.506171 (E_RNA) where: Base-Base interactions energy: -44.617 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.315 local terms energy: -85.574450 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -123.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578905 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -41.904 Base-Backbone interact. energy: -0.280 local terms energy: -75.979753 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -117.705939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.705939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.705939 (E_RNA) where: Base-Base interactions energy: -39.166 where: short stacking energy: -23.417 Base-Backbone interact. energy: 0.242 local terms energy: -78.781913 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -117.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.843213 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -30.487 Base-Backbone interact. energy: 0.411 local terms energy: -80.864794 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -391.366687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.366687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366687 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.274 local terms energy: -133.175991 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -380.283354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283354 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.232 local terms energy: -120.237637 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -390.605781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.605781 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -108.568 Base-Backbone interact. energy: 0.071 local terms energy: -133.096642 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -349.759065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.759065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.759065 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.338 local terms energy: -105.848803 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -27.778 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -298.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.424391 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -85.920 Base-Backbone interact. energy: 0.970 local terms energy: -117.840792 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -29.049 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -299.700328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700328 (E_RNA) where: Base-Base interactions energy: -182.171 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.342 local terms energy: -117.188044 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -129.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.355432 (E_RNA) where: Base-Base interactions energy: -43.574 where: short stacking energy: -24.256 Base-Backbone interact. energy: 3.217 local terms energy: -88.997865 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -128.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.638263 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -35.410 Base-Backbone interact. energy: -0.189 local terms energy: -85.314556 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -116.522882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522882 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -29.447 Base-Backbone interact. energy: 0.745 local terms energy: -82.301929 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: 3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -111.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.818645 (E_RNA) where: Base-Base interactions energy: -27.680 where: short stacking energy: -15.904 Base-Backbone interact. energy: 2.400 local terms energy: -86.538865 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: 10.357 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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -395.651005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.651005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.651005 (E_RNA) where: Base-Base interactions energy: -269.105 where: short stacking energy: -97.610 Base-Backbone interact. energy: -1.700 local terms energy: -124.846410 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -28.939 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -389.556070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.556070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556070 (E_RNA) where: Base-Base interactions energy: -251.141 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.187 local terms energy: -138.227674 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -365.236375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.236375 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.054 local terms energy: -124.449104 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.742 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -352.583529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.583529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.583529 (E_RNA) where: Base-Base interactions energy: -225.288 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.224 local terms energy: -127.071506 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -317.909050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.909050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.909050 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -93.295 Base-Backbone interact. energy: -0.609 local terms energy: -114.533069 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -26.360 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -297.607881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.607881 (E_RNA) where: Base-Base interactions energy: -183.129 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.232 local terms energy: -114.247102 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -28.094 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: 102 Temperature: 1.200000 Total energy: -130.428211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.428211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.428211 (E_RNA) where: Base-Base interactions energy: -36.393 where: short stacking energy: -33.977 Base-Backbone interact. energy: -1.572 local terms energy: -92.462402 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -121.873418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.873418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.873418 (E_RNA) where: Base-Base interactions energy: -49.633 where: short stacking energy: -24.502 Base-Backbone interact. energy: -1.134 local terms energy: -71.106377 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -121.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.873037 (E_RNA) where: Base-Base interactions energy: -47.677 where: short stacking energy: -23.542 Base-Backbone interact. energy: -1.009 local terms energy: -73.187096 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -108.754111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.754111 (E_RNA) where: Base-Base interactions energy: -31.046 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.121 local terms energy: -77.587460 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: 0.604 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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -394.316560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316560 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -99.682 Base-Backbone interact. energy: -1.393 local terms energy: -126.707282 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -30.685 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -367.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.962020 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.275 local terms energy: -132.202006 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -374.011221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.011221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.011221 (E_RNA) where: Base-Base interactions energy: -239.908 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.270 local terms energy: -133.833516 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -346.486263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.486263 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -92.065 Base-Backbone interact. energy: 0.191 local terms energy: -125.612544 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -32.509 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -321.895992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895992 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.247 local terms energy: -121.121975 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -27.935 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -295.972569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.972569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.972569 (E_RNA) where: Base-Base interactions energy: -182.120 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.308 local terms energy: -113.544209 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -153.622558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.622558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.622558 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -43.935 Base-Backbone interact. energy: 1.412 local terms energy: -88.331504 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -134.270362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270362 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -34.293 Base-Backbone interact. energy: 0.717 local terms energy: -83.623153 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -128.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.025468 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -45.935 Base-Backbone interact. energy: -0.070 local terms energy: -82.020473 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -113.293550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293550 (E_RNA) where: Base-Base interactions energy: -32.192 where: short stacking energy: -24.296 Base-Backbone interact. energy: 0.148 local terms energy: -81.249634 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: 3.946 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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -404.699608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699608 (E_RNA) where: Base-Base interactions energy: -270.843 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.406 local terms energy: -133.449997 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -347.215478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.215478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.215478 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -101.277 Base-Backbone interact. energy: 1.014 local terms energy: -124.829222 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -340.621046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.621046 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.007 local terms energy: -126.105637 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -335.836521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836521 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -97.080 Base-Backbone interact. energy: -1.196 local terms energy: -114.352722 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -334.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.461757 (E_RNA) where: Base-Base interactions energy: -207.462 where: short stacking energy: -88.455 Base-Backbone interact. energy: -0.982 local terms energy: -126.017689 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -26.307 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -297.030835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.030835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.030835 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.135 local terms energy: -121.273216 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -149.694450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.694450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.694450 (E_RNA) where: Base-Base interactions energy: -57.325 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.576 local terms energy: -91.793388 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -2.383 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -139.330341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.330341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.330341 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -36.695 Base-Backbone interact. energy: 0.975 local terms energy: -72.155193 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -121.181488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.181488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.181488 (E_RNA) where: Base-Base interactions energy: -38.210 where: short stacking energy: -33.482 Base-Backbone interact. energy: 0.729 local terms energy: -83.700578 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -0.246 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -119.546456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.546456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.546456 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -28.479 Base-Backbone interact. energy: -1.780 local terms energy: -74.309383 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -6.990 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -400.995615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.995615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.995615 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -103.916 Base-Backbone interact. energy: -1.002 local terms energy: -134.128733 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -34.557 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -362.784268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784268 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.977 local terms energy: -130.404007 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -32.754 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -346.682021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.682021 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.436 local terms energy: -131.579313 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -31.315 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -336.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.807617 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -97.843 Base-Backbone interact. energy: -0.048 local terms energy: -124.834075 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -14.098 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -335.987285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.987285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.987285 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -76.555 Base-Backbone interact. energy: -0.727 local terms energy: -108.062972 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -308.027358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027358 (E_RNA) where: Base-Base interactions energy: -187.451 where: short stacking energy: -88.372 Base-Backbone interact. energy: 0.377 local terms energy: -120.954250 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -134.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.891751 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.110 local terms energy: -93.506925 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -124.412908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412908 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -20.304 Base-Backbone interact. energy: -0.256 local terms energy: -70.280562 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 5.495 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -120.193347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.193347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.193347 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -32.449 Base-Backbone interact. energy: 0.038 local terms energy: -79.364699 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: 4.720 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -117.316836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.316836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.316836 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -13.475 Base-Backbone interact. energy: -0.901 local terms energy: -69.767209 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: 3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -390.471340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.471340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.471340 (E_RNA) where: Base-Base interactions energy: -268.651 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.968 local terms energy: -120.852222 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -29.558 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -371.685508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.685508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.685508 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -109.774 Base-Backbone interact. energy: 0.525 local terms energy: -133.288278 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -357.808650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.808650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.808650 (E_RNA) where: Base-Base interactions energy: -228.782 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.106 local terms energy: -128.920308 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.427 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: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -307.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.294014 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -82.714 Base-Backbone interact. energy: -0.144 local terms energy: -123.345323 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -26.139 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -262.798545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.798545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.798545 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.312 local terms energy: -108.420327 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -303.168309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.168309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.168309 (E_RNA) where: Base-Base interactions energy: -181.577 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.334 local terms energy: -121.257304 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -25.085 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -133.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.773924 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.262 local terms energy: -93.053889 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -124.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.042685 (E_RNA) where: Base-Base interactions energy: -25.219 where: short stacking energy: -24.879 Base-Backbone interact. energy: -1.141 local terms energy: -97.683268 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -129.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.917974 (E_RNA) where: Base-Base interactions energy: -73.585 where: short stacking energy: -37.547 Base-Backbone interact. energy: -0.050 local terms energy: -56.282526 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -108.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.154165 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.554 local terms energy: -76.226324 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -396.680927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.680927 (E_RNA) where: Base-Base interactions energy: -267.593 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.335 local terms energy: -128.752466 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -361.399281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.399281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.399281 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -105.471 Base-Backbone interact. energy: 0.449 local terms energy: -126.973381 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -31.360 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -361.532398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.532398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.532398 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.359 local terms energy: -130.412960 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -333.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.106634 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -103.019 Base-Backbone interact. energy: 0.166 local terms energy: -121.408445 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -25.646 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -256.635317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.635317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635317 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.021 local terms energy: -106.923645 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -297.291327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.291327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.291327 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.685 local terms energy: -109.065303 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -133.825040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.825040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.825040 (E_RNA) where: Base-Base interactions energy: -34.572 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.568 local terms energy: -98.685480 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -147.564172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.564172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.564172 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.349 local terms energy: -76.906102 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -120.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.132426 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -39.346 Base-Backbone interact. energy: -0.842 local terms energy: -74.626466 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -118.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.710001 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.412 local terms energy: -65.998858 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -402.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220345 (E_RNA) where: Base-Base interactions energy: -269.379 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.935 local terms energy: -131.906771 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.462 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -367.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.349653 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.342 local terms energy: -126.259476 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -365.563239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.563239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.563239 (E_RNA) where: Base-Base interactions energy: -240.213 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.746 local terms energy: -124.604726 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -27.321 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -306.916469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916469 (E_RNA) where: Base-Base interactions energy: -187.344 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.209 local terms energy: -119.363823 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -330.691470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691470 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -78.140 Base-Backbone interact. energy: -1.578 local terms energy: -119.822055 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -26.029 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -238.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.293616 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.299 local terms energy: -102.443169 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -128.863469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.863469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.863469 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.782 local terms energy: -82.662647 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -125.790430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.790430 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -36.865 Base-Backbone interact. energy: -0.530 local terms energy: -88.395223 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.431 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -130.368035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.368035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.368035 (E_RNA) where: Base-Base interactions energy: -56.712 where: short stacking energy: -33.878 Base-Backbone interact. energy: 0.643 local terms energy: -74.299036 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -113.033434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.033434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.033434 (E_RNA) where: Base-Base interactions energy: -44.270 where: short stacking energy: -30.356 Base-Backbone interact. energy: 1.161 local terms energy: -69.924844 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -404.222063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222063 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.634 local terms energy: -128.306702 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -392.225604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.225604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225604 (E_RNA) where: Base-Base interactions energy: -258.764 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.275 local terms energy: -133.186243 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -31.785 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -361.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777133 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.042 local terms energy: -120.945035 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -32.512 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -310.322288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.322288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.322288 (E_RNA) where: Base-Base interactions energy: -187.996 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.307 local terms energy: -122.019505 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -26.935 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -307.946809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.946809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.946809 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.161 local terms energy: -116.428623 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -239.673285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.673285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.673285 (E_RNA) where: Base-Base interactions energy: -127.723 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.112 local terms energy: -111.838722 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.368 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -144.058222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.058222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.058222 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -39.075 Base-Backbone interact. energy: -0.089 local terms energy: -89.951167 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -4.721 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: 109 Temperature: 1.250000 Total energy: -131.419454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.419454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.419454 (E_RNA) where: Base-Base interactions energy: -48.846 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.198 local terms energy: -82.375706 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -124.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.415626 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -33.141 Base-Backbone interact. energy: 1.266 local terms energy: -80.532366 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -114.501314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.501314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.501314 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.337 local terms energy: -67.322315 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -409.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.270316 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.801 local terms energy: -121.369983 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -372.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189273 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.212 local terms energy: -136.992147 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -26.228 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -350.294572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.294572 (E_RNA) where: Base-Base interactions energy: -233.296 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.363 local terms energy: -116.635931 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -321.123270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.123270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.123270 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.901 local terms energy: -119.574937 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -22.861 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -310.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087325 (E_RNA) where: Base-Base interactions energy: -188.671 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.006 local terms energy: -121.410854 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -243.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.990595 (E_RNA) where: Base-Base interactions energy: -136.174 where: short stacking energy: -73.190 Base-Backbone interact. energy: -1.139 local terms energy: -106.677985 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -159.736564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.736564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.736564 (E_RNA) where: Base-Base interactions energy: -66.155 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.291 local terms energy: -93.290783 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -11.994 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -131.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.319388 (E_RNA) where: Base-Base interactions energy: -47.273 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.235 local terms energy: -83.811390 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -127.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.373145 (E_RNA) where: Base-Base interactions energy: -47.587 where: short stacking energy: -26.497 Base-Backbone interact. energy: 0.533 local terms energy: -80.319652 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -115.059384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.059384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.059384 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -25.948 Base-Backbone interact. energy: -1.180 local terms energy: -82.726253 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -407.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489040 (E_RNA) where: Base-Base interactions energy: -280.923 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.348 local terms energy: -126.217710 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -384.956728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.956728 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -107.275 Base-Backbone interact. energy: -1.036 local terms energy: -132.354107 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -319.539584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.539584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.539584 (E_RNA) where: Base-Base interactions energy: -195.175 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.025 local terms energy: -124.338999 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -308.413833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.413833 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -85.880 Base-Backbone interact. energy: 0.351 local terms energy: -126.041397 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -15.783 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -304.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126686 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -87.954 Base-Backbone interact. energy: -1.158 local terms energy: -117.422197 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -233.874494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.874494 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.437 local terms energy: -109.614919 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -195.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.797752 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -54.360 Base-Backbone interact. energy: -0.209 local terms energy: -78.496471 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -3.915 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -130.996665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.996665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.996665 (E_RNA) where: Base-Base interactions energy: -54.417 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.380 local terms energy: -76.200009 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.916 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: 111 Temperature: 1.300000 Total energy: -115.685120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.685120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.685120 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.926 local terms energy: -78.639026 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -108.470690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470690 (E_RNA) where: Base-Base interactions energy: -34.754 where: short stacking energy: -34.754 Base-Backbone interact. energy: 0.811 local terms energy: -74.527978 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 6.861 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -382.557614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557614 (E_RNA) where: Base-Base interactions energy: -255.466 where: short stacking energy: -105.324 Base-Backbone interact. energy: -0.569 local terms energy: -126.522169 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -405.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558864 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -107.639 Base-Backbone interact. energy: -1.288 local terms energy: -134.119687 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -336.321925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321925 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.080 local terms energy: -128.108599 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -33.099 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -311.581357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581357 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.176 local terms energy: -115.607962 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -27.573 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -307.597329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.597329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597329 (E_RNA) where: Base-Base interactions energy: -190.145 where: short stacking energy: -76.364 Base-Backbone interact. energy: -1.097 local terms energy: -116.355072 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.841 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -227.991245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.991245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.991245 (E_RNA) where: Base-Base interactions energy: -136.627 where: short stacking energy: -57.670 Base-Backbone interact. energy: 0.140 local terms energy: -91.503302 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -12.969 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -166.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.583051 (E_RNA) where: Base-Base interactions energy: -87.347 where: short stacking energy: -50.377 Base-Backbone interact. energy: -0.618 local terms energy: -78.618012 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -12.242 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -134.766260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.766260 (E_RNA) where: Base-Base interactions energy: -51.700 where: short stacking energy: -36.217 Base-Backbone interact. energy: -0.793 local terms energy: -82.273172 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -116.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.216533 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -40.101 Base-Backbone interact. energy: 2.864 local terms energy: -72.614661 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -123.034111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.034111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.034111 (E_RNA) where: Base-Base interactions energy: -43.735 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.600 local terms energy: -78.698643 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -3.905 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -401.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039933 (E_RNA) where: Base-Base interactions energy: -277.187 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.521 local terms energy: -123.331560 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -383.215576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215576 (E_RNA) where: Base-Base interactions energy: -246.052 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.611 local terms energy: -136.551976 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -321.600091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.600091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.600091 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -81.295 Base-Backbone interact. energy: 0.427 local terms energy: -125.172279 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -29.918 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -319.838318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.838318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.838318 (E_RNA) where: Base-Base interactions energy: -190.848 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.148 local terms energy: -128.842449 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.526 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -303.367769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.367769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.367769 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.433 local terms energy: -116.661946 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -26.672 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: 113 Temperature: 1.150000 Total energy: -277.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.597282 (E_RNA) where: Base-Base interactions energy: -169.068 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.193 local terms energy: -108.336465 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -22.313 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -154.020562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.020562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.020562 (E_RNA) where: Base-Base interactions energy: -75.087 where: short stacking energy: -40.388 Base-Backbone interact. energy: -1.240 local terms energy: -77.693472 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -141.570857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.570857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.570857 (E_RNA) where: Base-Base interactions energy: -63.445 where: short stacking energy: -32.819 Base-Backbone interact. energy: -1.747 local terms energy: -76.378881 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -151.875359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.875359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.875359 (E_RNA) where: Base-Base interactions energy: -73.454 where: short stacking energy: -38.926 Base-Backbone interact. energy: -0.252 local terms energy: -78.169304 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -134.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.540992 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -37.653 Base-Backbone interact. energy: -1.375 local terms energy: -89.954068 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -400.847231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.847231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.847231 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.169 local terms energy: -125.853378 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -385.701269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701269 (E_RNA) where: Base-Base interactions energy: -267.645 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.263 local terms energy: -117.792723 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.944 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -329.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.781901 (E_RNA) where: Base-Base interactions energy: -202.247 where: short stacking energy: -103.816 Base-Backbone interact. energy: 0.961 local terms energy: -128.495857 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -28.849 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -319.130433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130433 (E_RNA) where: Base-Base interactions energy: -195.822 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.541 local terms energy: -122.767778 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -294.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701613 (E_RNA) where: Base-Base interactions energy: -169.256 where: short stacking energy: -75.647 Base-Backbone interact. energy: 2.625 local terms energy: -128.070619 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -285.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254323 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.433 local terms energy: -111.597037 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -152.160316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.160316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.160316 (E_RNA) where: Base-Base interactions energy: -62.584 where: short stacking energy: -41.293 Base-Backbone interact. energy: 2.033 local terms energy: -91.609350 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -124.646464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.646464 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -32.708 Base-Backbone interact. energy: -0.403 local terms energy: -91.534961 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -115.386971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386971 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -28.334 Base-Backbone interact. energy: 0.209 local terms energy: -76.221485 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -1.595 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -116.680919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.680919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.680919 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -34.890 Base-Backbone interact. energy: -0.207 local terms energy: -70.100591 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -412.089193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.089193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089193 (E_RNA) where: Base-Base interactions energy: -283.672 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.470 local terms energy: -127.947371 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -31.787 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -371.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.191690 (E_RNA) where: Base-Base interactions energy: -237.838 where: short stacking energy: -99.182 Base-Backbone interact. energy: 1.280 local terms energy: -134.634389 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -355.042714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.042714 (E_RNA) where: Base-Base interactions energy: -221.597 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.585 local terms energy: -132.861331 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -310.252274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.252274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.252274 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.221 local terms energy: -115.258163 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -28.582 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -308.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.467847 (E_RNA) where: Base-Base interactions energy: -193.055 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.104 local terms energy: -115.309339 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -32.918 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -283.893170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.893170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893170 (E_RNA) where: Base-Base interactions energy: -183.022 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.234 local terms energy: -100.637292 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -22.699 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -137.473569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473569 (E_RNA) where: Base-Base interactions energy: -50.478 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.310 local terms energy: -86.686316 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -4.595 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: 115 Temperature: 1.250000 Total energy: -120.705025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.705025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.705025 (E_RNA) where: Base-Base interactions energy: -42.196 where: short stacking energy: -29.553 Base-Backbone interact. energy: -1.684 local terms energy: -76.824548 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -130.510774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.510774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.510774 (E_RNA) where: Base-Base interactions energy: -60.728 where: short stacking energy: -37.642 Base-Backbone interact. energy: -0.262 local terms energy: -69.521194 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -3.021 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -116.495193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.495193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.495193 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -31.059 Base-Backbone interact. energy: -0.506 local terms energy: -69.003904 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -373.600507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600507 (E_RNA) where: Base-Base interactions energy: -237.380 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.210 local terms energy: -136.010663 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -30.033 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -396.845275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.845275 (E_RNA) where: Base-Base interactions energy: -284.405 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.057 local terms energy: -112.383604 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -24.759 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: 116 Temperature: 1.000000 Total energy: -383.922315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922315 (E_RNA) where: Base-Base interactions energy: -248.615 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.110 local terms energy: -135.197465 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -310.930565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.930565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.930565 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -90.483 Base-Backbone interact. energy: 0.328 local terms energy: -116.889714 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -313.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.967830 (E_RNA) where: Base-Base interactions energy: -190.856 where: short stacking energy: -88.610 Base-Backbone interact. energy: -1.474 local terms energy: -121.638258 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -24.877 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -298.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744465 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.331 local terms energy: -116.244663 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -130.788073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.788073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788073 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -33.845 Base-Backbone interact. energy: -1.479 local terms energy: -89.716001 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -130.642753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.642753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.642753 (E_RNA) where: Base-Base interactions energy: -49.425 where: short stacking energy: -29.907 Base-Backbone interact. energy: -1.739 local terms energy: -79.479603 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -0.451 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -128.967178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.967178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.967178 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -42.868 Base-Backbone interact. energy: 0.004 local terms energy: -80.823958 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -105.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251837 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -31.043 Base-Backbone interact. energy: 0.354 local terms energy: -71.764247 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -378.163557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163557 (E_RNA) where: Base-Base interactions energy: -246.704 where: short stacking energy: -102.664 Base-Backbone interact. energy: -2.842 local terms energy: -128.616955 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -380.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061557 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.496 local terms energy: -122.326854 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -393.079697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.079697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.079697 (E_RNA) where: Base-Base interactions energy: -270.310 where: short stacking energy: -101.915 Base-Backbone interact. energy: -1.216 local terms energy: -121.553691 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -32.175 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: 117 Temperature: 1.050000 Total energy: -319.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522066 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.200 local terms energy: -126.025390 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -297.632247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.632247 (E_RNA) where: Base-Base interactions energy: -175.060 where: short stacking energy: -74.554 Base-Backbone interact. energy: 0.023 local terms energy: -122.594649 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -286.001076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.001076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.001076 (E_RNA) where: Base-Base interactions energy: -168.281 where: short stacking energy: -80.856 Base-Backbone interact. energy: -0.207 local terms energy: -117.512969 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -25.521 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -144.561033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.561033 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -38.696 Base-Backbone interact. energy: -0.635 local terms energy: -90.772297 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -125.131059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.131059 (E_RNA) where: Base-Base interactions energy: -36.047 where: short stacking energy: -28.963 Base-Backbone interact. energy: -2.410 local terms energy: -86.673491 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.821290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.821290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.821290 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -39.814 Base-Backbone interact. energy: 3.206 local terms energy: -76.293843 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -13.888 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -132.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.132040 (E_RNA) where: Base-Base interactions energy: -54.439 where: short stacking energy: -45.281 Base-Backbone interact. energy: -1.046 local terms energy: -76.646677 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -375.950145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950145 (E_RNA) where: Base-Base interactions energy: -239.807 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.616 local terms energy: -135.527614 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -374.987790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987790 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -97.566 Base-Backbone interact. energy: -1.105 local terms energy: -118.545057 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -353.401134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.401134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.401134 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.265 local terms energy: -129.901739 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -28.386 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -294.798248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.798248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798248 (E_RNA) where: Base-Base interactions energy: -176.398 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.214 local terms energy: -118.186307 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -19.079 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: 118 Temperature: 1.100000 Total energy: -301.095914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.095914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.095914 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.273 local terms energy: -122.538224 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -286.879437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.879437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.879437 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -73.315 Base-Backbone interact. energy: 1.003 local terms energy: -105.878201 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -140.272717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.272717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.272717 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.923 local terms energy: -90.562971 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -145.246333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.246333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.246333 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.563 local terms energy: -82.739049 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: 0.276 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -126.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.913818 (E_RNA) where: Base-Base interactions energy: -43.087 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.361 local terms energy: -83.465644 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 2.491 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -113.620704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.620704 (E_RNA) where: Base-Base interactions energy: -37.803 where: short stacking energy: -27.111 Base-Backbone interact. energy: 0.284 local terms energy: -76.101850 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 3.973 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -381.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.738821 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.148 local terms energy: -145.974256 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -32.892 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -387.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.869344 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.956 local terms energy: -122.029402 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -364.760971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.760971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.760971 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.086 local terms energy: -134.725693 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -32.501 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -305.952959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.952959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.952959 (E_RNA) where: Base-Base interactions energy: -185.084 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.115 local terms energy: -120.754134 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -23.792 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -293.646081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.646081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.646081 (E_RNA) where: Base-Base interactions energy: -192.498 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.372 local terms energy: -100.775982 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -286.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541878 (E_RNA) where: Base-Base interactions energy: -173.791 where: short stacking energy: -77.677 Base-Backbone interact. energy: -0.760 local terms energy: -111.990263 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -139.924121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.924121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.924121 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -30.659 Base-Backbone interact. energy: -2.260 local terms energy: -85.422335 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -4.284 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -135.482903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.482903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.482903 (E_RNA) where: Base-Base interactions energy: -40.241 where: short stacking energy: -39.073 Base-Backbone interact. energy: -0.223 local terms energy: -95.018541 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -115.311480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.311480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.311480 (E_RNA) where: Base-Base interactions energy: -50.749 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.263 local terms energy: -64.299855 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -124.741815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.741815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.741815 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -30.670 Base-Backbone interact. energy: 1.723 local terms energy: -93.914519 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -6.791 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -386.975042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.975042 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.636 local terms energy: -122.513436 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -365.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.232346 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.763 local terms energy: -136.367994 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -35.241 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -361.605368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.605368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.605368 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -95.844 Base-Backbone interact. energy: 0.311 local terms energy: -122.635193 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -311.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007363 (E_RNA) where: Base-Base interactions energy: -195.968 where: short stacking energy: -92.565 Base-Backbone interact. energy: 1.147 local terms energy: -116.186474 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -287.114322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.114322 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.554 local terms energy: -109.866102 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -19.651 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -305.113750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.113750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113750 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -77.854 Base-Backbone interact. energy: -0.561 local terms energy: -126.158184 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -30.259 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -136.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.395308 (E_RNA) where: Base-Base interactions energy: -61.509 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.893 local terms energy: -73.993751 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: 7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -139.728287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.728287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728287 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -33.516 Base-Backbone interact. energy: 0.596 local terms energy: -71.384270 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -119.522351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.522351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.522351 (E_RNA) where: Base-Base interactions energy: -28.389 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.201 local terms energy: -90.932712 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -118.791094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.791094 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -32.313 Base-Backbone interact. energy: 0.006 local terms energy: -64.790072 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -387.497169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.497169 (E_RNA) where: Base-Base interactions energy: -271.713 where: short stacking energy: -85.174 Base-Backbone interact. energy: 0.048 local terms energy: -115.832081 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -373.273871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273871 (E_RNA) where: Base-Base interactions energy: -237.752 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.152 local terms energy: -135.369224 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -32.190 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -356.854542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854542 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.072 local terms energy: -122.837522 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -30.186 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -322.985855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.985855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.985855 (E_RNA) where: Base-Base interactions energy: -197.726 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.269 local terms energy: -124.990866 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -303.497185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.497185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497185 (E_RNA) where: Base-Base interactions energy: -182.191 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.136 local terms energy: -121.170326 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -293.448591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.448591 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.243 local terms energy: -109.667656 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -140.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.904169 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.473 local terms energy: -87.520829 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -130.335414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.335414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.335414 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -38.561 Base-Backbone interact. energy: 0.011 local terms energy: -80.212073 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -116.638405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.638405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.638405 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -27.879 Base-Backbone interact. energy: 0.303 local terms energy: -82.599912 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -120.188401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.188401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.188401 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.377 local terms energy: -74.698746 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: 7.821 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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -398.078261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078261 (E_RNA) where: Base-Base interactions energy: -267.925 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.098 local terms energy: -130.055232 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -32.803 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -365.516440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.516440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516440 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -98.619 Base-Backbone interact. energy: 0.990 local terms energy: -135.099178 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -370.194662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.194662 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.210 local terms energy: -123.163888 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -317.193904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.193904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.193904 (E_RNA) where: Base-Base interactions energy: -190.370 where: short stacking energy: -93.142 Base-Backbone interact. energy: 0.169 local terms energy: -126.992814 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -306.321557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.321557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.321557 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.357 local terms energy: -106.624139 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -303.911390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.911390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.911390 (E_RNA) where: Base-Base interactions energy: -188.743 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.491 local terms energy: -114.677631 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -140.525394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.525394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.525394 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.241 local terms energy: -92.160197 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -3.040 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -173.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.394002 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.274 local terms energy: -90.847448 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -131.597486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.597486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.597486 (E_RNA) where: Base-Base interactions energy: -52.202 where: short stacking energy: -41.047 Base-Backbone interact. energy: 1.137 local terms energy: -80.532339 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -115.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.628533 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -24.309 Base-Backbone interact. energy: 0.038 local terms energy: -68.368917 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -403.750950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.750950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.750950 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -102.192 Base-Backbone interact. energy: -1.592 local terms energy: -129.983393 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -366.122251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122251 (E_RNA) where: Base-Base interactions energy: -234.902 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.325 local terms energy: -130.894529 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -25.731 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -357.981729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.981729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.981729 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.018 local terms energy: -130.205398 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -304.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991975 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -87.454 Base-Backbone interact. energy: -1.110 local terms energy: -118.086649 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -314.014930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.014930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.014930 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.149 local terms energy: -117.781842 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -301.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.462166 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.550 local terms energy: -106.634820 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -139.260849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.260849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.260849 (E_RNA) where: Base-Base interactions energy: -55.793 where: short stacking energy: -39.164 Base-Backbone interact. energy: -1.242 local terms energy: -82.225563 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -168.521850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.521850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.521850 (E_RNA) where: Base-Base interactions energy: -79.463 where: short stacking energy: -48.043 Base-Backbone interact. energy: -0.297 local terms energy: -88.761490 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -115.431020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.431020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.431020 (E_RNA) where: Base-Base interactions energy: -28.808 where: short stacking energy: -21.453 Base-Backbone interact. energy: 0.242 local terms energy: -86.864971 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -110.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.540844 (E_RNA) where: Base-Base interactions energy: -32.461 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.460 local terms energy: -77.619226 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -381.360096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360096 (E_RNA) where: Base-Base interactions energy: -251.131 where: short stacking energy: -106.124 Base-Backbone interact. energy: -1.363 local terms energy: -128.865746 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -390.033618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033618 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.232 local terms energy: -128.460745 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -356.464044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.464044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464044 (E_RNA) where: Base-Base interactions energy: -227.025 where: short stacking energy: -96.500 Base-Backbone interact. energy: -0.161 local terms energy: -129.278934 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -32.734 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -325.681609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.681609 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.163 local terms energy: -126.810054 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -321.376782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376782 (E_RNA) where: Base-Base interactions energy: -202.399 where: short stacking energy: -97.384 Base-Backbone interact. energy: 0.108 local terms energy: -119.085076 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -305.447342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447342 (E_RNA) where: Base-Base interactions energy: -189.735 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.202 local terms energy: -115.510282 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -138.046302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.046302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.046302 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.106 local terms energy: -78.240394 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -8.968 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -125.943621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.943621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.943621 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.476 local terms energy: -91.262404 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -112.568248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568248 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.522 local terms energy: -71.168149 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -8.107 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -116.909139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.909139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.909139 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -32.043 Base-Backbone interact. energy: 0.844 local terms energy: -81.629354 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -380.680263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.680263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.680263 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.062 local terms energy: -120.532973 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -369.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.623488 (E_RNA) where: Base-Base interactions energy: -241.035 where: short stacking energy: -99.734 Base-Backbone interact. energy: -1.282 local terms energy: -127.306694 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -387.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.570754 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.646 local terms energy: -121.459130 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -308.103274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.103274 (E_RNA) where: Base-Base interactions energy: -185.269 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.024 local terms energy: -122.811089 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -308.109556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.109556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109556 (E_RNA) where: Base-Base interactions energy: -192.314 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.496 local terms energy: -115.299622 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -23.841 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -287.112953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.112953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.112953 (E_RNA) where: Base-Base interactions energy: -180.695 where: short stacking energy: -71.677 Base-Backbone interact. energy: 0.206 local terms energy: -106.624097 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -14.550 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -126.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.318862 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -30.330 Base-Backbone interact. energy: -0.611 local terms energy: -81.648411 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -115.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115291 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.496 local terms energy: -78.691915 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -2.977 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: 125 Temperature: 1.300000 Total energy: -130.939939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.939939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.939939 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -36.228 Base-Backbone interact. energy: 1.043 local terms energy: -73.329429 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -0.102 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -111.551974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.551974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.551974 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -30.374 Base-Backbone interact. energy: 0.042 local terms energy: -80.371667 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -1.047 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -368.851810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.851810 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -110.098 Base-Backbone interact. energy: -0.317 local terms energy: -132.511289 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -387.045859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.045859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045859 (E_RNA) where: Base-Base interactions energy: -250.631 where: short stacking energy: -100.520 Base-Backbone interact. energy: 0.932 local terms energy: -137.347294 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -31.540 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -376.738955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.738955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.738955 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.695 local terms energy: -119.455291 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -30.510 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: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -298.882675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.882675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.882675 (E_RNA) where: Base-Base interactions energy: -177.864 where: short stacking energy: -87.023 Base-Backbone interact. energy: 0.440 local terms energy: -121.458750 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -306.441247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.441247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.441247 (E_RNA) where: Base-Base interactions energy: -177.511 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.079 local terms energy: -128.851199 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -285.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.450422 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.500 local terms energy: -104.979406 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -132.066076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.066076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.066076 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -22.835 Base-Backbone interact. energy: 1.840 local terms energy: -71.984843 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: 4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -119.531662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.531662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.531662 (E_RNA) where: Base-Base interactions energy: -26.901 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.072 local terms energy: -92.558097 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -3.221 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -123.498310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.498310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.498310 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -33.155 Base-Backbone interact. energy: 0.306 local terms energy: -86.593457 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -8.072 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -105.822543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.822543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.822543 (E_RNA) where: Base-Base interactions energy: -33.347 where: short stacking energy: -15.299 Base-Backbone interact. energy: -0.957 local terms energy: -71.517813 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 5.566 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -373.696453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696453 (E_RNA) where: Base-Base interactions energy: -243.830 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.741 local terms energy: -129.126134 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -400.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.626110 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -92.260 Base-Backbone interact. energy: 1.751 local terms energy: -126.359390 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -370.643262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.643262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.643262 (E_RNA) where: Base-Base interactions energy: -250.972 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.272 local terms energy: -119.399084 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -314.243206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.243206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.243206 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.144 local terms energy: -122.324568 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -299.339462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.339462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.339462 (E_RNA) where: Base-Base interactions energy: -185.168 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.371 local terms energy: -113.800330 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -284.817825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.817825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.817825 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.168 local terms energy: -110.622068 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -129.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.842546 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.451 local terms energy: -78.460768 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: 2.448 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: 127 Temperature: 1.250000 Total energy: -127.899518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899518 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.167 local terms energy: -87.896866 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -113.504818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.504818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.504818 (E_RNA) where: Base-Base interactions energy: -38.592 where: short stacking energy: -22.281 Base-Backbone interact. energy: -0.789 local terms energy: -74.124215 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: 10.033 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: 127 Temperature: 1.350000 Total energy: -109.377699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.377699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.377699 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.495 local terms energy: -76.614244 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -405.278409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.278409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.278409 (E_RNA) where: Base-Base interactions energy: -276.601 where: short stacking energy: -103.393 Base-Backbone interact. energy: -1.114 local terms energy: -127.563610 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -375.015448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.015448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015448 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -100.001 Base-Backbone interact. energy: -1.251 local terms energy: -127.801489 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.570 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -367.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222733 (E_RNA) where: Base-Base interactions energy: -250.436 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.264 local terms energy: -116.523105 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -308.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.810960 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -92.143 Base-Backbone interact. energy: 1.305 local terms energy: -124.380088 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -298.424469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.424469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.424469 (E_RNA) where: Base-Base interactions energy: -192.671 where: short stacking energy: -85.595 Base-Backbone interact. energy: -0.228 local terms energy: -105.524894 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -24.884 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -284.426814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.426814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.426814 (E_RNA) where: Base-Base interactions energy: -163.498 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.101 local terms energy: -120.827292 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -124.626705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.626705 (E_RNA) where: Base-Base interactions energy: -51.655 where: short stacking energy: -35.562 Base-Backbone interact. energy: -0.549 local terms energy: -72.422843 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 1.309 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -142.045095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.045095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.045095 (E_RNA) where: Base-Base interactions energy: -42.020 where: short stacking energy: -40.742 Base-Backbone interact. energy: -0.342 local terms energy: -99.683508 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -131.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.779023 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.335 local terms energy: -91.339844 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -102.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069145 (E_RNA) where: Base-Base interactions energy: -30.150 where: short stacking energy: -23.248 Base-Backbone interact. energy: -0.634 local terms energy: -71.285397 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: 5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -405.833934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.833934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.833934 (E_RNA) where: Base-Base interactions energy: -272.065 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.249 local terms energy: -133.519697 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -372.778463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.778463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.778463 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -103.019 Base-Backbone interact. energy: -0.065 local terms energy: -130.661500 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -351.067898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067898 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.160 local terms energy: -118.085891 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -28.360 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -334.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.509934 (E_RNA) where: Base-Base interactions energy: -202.025 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.090 local terms energy: -132.395311 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -288.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.160821 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -77.637 Base-Backbone interact. energy: -2.807 local terms energy: -111.655447 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -21.346 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -292.258019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.258019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.258019 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.009 local terms energy: -112.372033 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -25.259 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -128.480932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.480932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.480932 (E_RNA) where: Base-Base interactions energy: -43.789 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.511 local terms energy: -84.181735 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -118.720174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.720174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.720174 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -31.881 Base-Backbone interact. energy: 0.471 local terms energy: -84.397634 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: 1.779 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -131.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.526721 (E_RNA) where: Base-Base interactions energy: -47.503 where: short stacking energy: -33.157 Base-Backbone interact. energy: 0.294 local terms energy: -84.317337 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -0.173 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -113.423890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.423890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.423890 (E_RNA) where: Base-Base interactions energy: -30.322 where: short stacking energy: -19.720 Base-Backbone interact. energy: 3.859 local terms energy: -86.961541 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 2.328 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -413.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626395 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.288 local terms energy: -131.311745 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -363.773649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.773649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.773649 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.232 local terms energy: -135.146503 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -30.707 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -313.103159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.103159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.103159 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.118 local terms energy: -125.053475 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.595 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -365.395922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.395922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395922 (E_RNA) where: Base-Base interactions energy: -248.631 where: short stacking energy: -88.517 Base-Backbone interact. energy: -1.993 local terms energy: -114.772045 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -304.057082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.057082 (E_RNA) where: Base-Base interactions energy: -189.906 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.540 local terms energy: -113.610857 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.554 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -289.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.365713 (E_RNA) where: Base-Base interactions energy: -179.087 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.109 local terms energy: -110.169410 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -155.685918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.685918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.685918 (E_RNA) where: Base-Base interactions energy: -68.506 where: short stacking energy: -48.724 Base-Backbone interact. energy: 0.376 local terms energy: -87.556087 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -9.213 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -128.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.990486 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -36.724 Base-Backbone interact. energy: -0.285 local terms energy: -82.432449 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -125.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.881112 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -45.194 Base-Backbone interact. energy: 0.133 local terms energy: -80.174180 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -9.631 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -119.600616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.600616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.600616 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.128 local terms energy: -85.130507 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.342 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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -414.410299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.410299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.410299 (E_RNA) where: Base-Base interactions energy: -278.732 where: short stacking energy: -92.946 Base-Backbone interact. energy: -0.200 local terms energy: -135.478534 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -367.024820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.024820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.024820 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.506 local terms energy: -128.729568 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -317.432419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.432419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432419 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.107 local terms energy: -127.746169 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -30.000 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -346.767656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767656 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.994 local terms energy: -125.738009 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -297.108069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.108069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.108069 (E_RNA) where: Base-Base interactions energy: -181.141 where: short stacking energy: -74.691 Base-Backbone interact. energy: 0.174 local terms energy: -116.141324 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -287.207740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.207740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207740 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -80.471 Base-Backbone interact. energy: -0.127 local terms energy: -111.778397 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -23.790 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -134.483789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.483789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.483789 (E_RNA) where: Base-Base interactions energy: -51.178 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.495 local terms energy: -82.809962 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -7.016 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -136.021486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.021486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.021486 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -41.265 Base-Backbone interact. energy: -0.182 local terms energy: -90.666480 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -116.488298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.488298 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -30.012 Base-Backbone interact. energy: -0.199 local terms energy: -79.078071 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -107.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.385654 (E_RNA) where: Base-Base interactions energy: -34.807 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.272 local terms energy: -72.306525 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -0.179 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -408.329460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.329460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.329460 (E_RNA) where: Base-Base interactions energy: -273.249 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.882 local terms energy: -134.198942 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -361.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.141335 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -100.468 Base-Backbone interact. energy: -0.195 local terms energy: -126.641864 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.515 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: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -342.030356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.030356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.030356 (E_RNA) where: Base-Base interactions energy: -215.583 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.793 local terms energy: -125.653906 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -310.518539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.518539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518539 (E_RNA) where: Base-Base interactions energy: -193.176 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.601 local terms energy: -116.742391 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -21.378 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -304.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.590678 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.027 local terms energy: -118.149373 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -299.201998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.201998 (E_RNA) where: Base-Base interactions energy: -190.940 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.215 local terms energy: -108.047765 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -123.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.051361 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -24.053 Base-Backbone interact. energy: -0.685 local terms energy: -84.101555 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -144.649597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.649597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.649597 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -37.495 Base-Backbone interact. energy: -0.327 local terms energy: -91.635336 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -120.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.307238 (E_RNA) where: Base-Base interactions energy: -34.492 where: short stacking energy: -34.492 Base-Backbone interact. energy: 0.992 local terms energy: -86.807473 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -1.576 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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -112.691737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.691737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.691737 (E_RNA) where: Base-Base interactions energy: -35.521 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.006 local terms energy: -77.164330 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -412.091916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.091916 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -99.000 Base-Backbone interact. energy: 2.250 local terms energy: -138.240247 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -383.834916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834916 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.161 local terms energy: -136.643576 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -341.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.304702 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -91.653 Base-Backbone interact. energy: 0.412 local terms energy: -130.210872 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -317.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315225 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -98.603 Base-Backbone interact. energy: -0.607 local terms energy: -117.391235 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -297.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.319985 (E_RNA) where: Base-Base interactions energy: -177.029 where: short stacking energy: -87.113 Base-Backbone interact. energy: -1.576 local terms energy: -118.715204 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -295.497779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.497779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.497779 (E_RNA) where: Base-Base interactions energy: -189.063 where: short stacking energy: -89.559 Base-Backbone interact. energy: 0.037 local terms energy: -106.471592 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -27.789 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -134.041019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.041019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041019 (E_RNA) where: Base-Base interactions energy: -39.003 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.609 local terms energy: -94.429178 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -2.778 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -119.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.084426 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -38.564 Base-Backbone interact. energy: 1.648 local terms energy: -79.177918 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -9.800 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -123.953001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.953001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.953001 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.532 local terms energy: -76.222908 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -116.758978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.758978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.758978 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -20.372 Base-Backbone interact. energy: 0.498 local terms energy: -85.114474 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -408.141845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.141845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.141845 (E_RNA) where: Base-Base interactions energy: -276.856 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.245 local terms energy: -131.041021 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.660 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -370.482994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482994 (E_RNA) where: Base-Base interactions energy: -248.332 where: short stacking energy: -97.466 Base-Backbone interact. energy: 2.340 local terms energy: -124.491278 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -322.920597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.920597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.920597 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -97.661 Base-Backbone interact. energy: -1.397 local terms energy: -118.611152 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -27.069 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -319.283534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283534 (E_RNA) where: Base-Base interactions energy: -210.912 where: short stacking energy: -93.954 Base-Backbone interact. energy: -1.001 local terms energy: -107.370070 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -302.520954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.520954 (E_RNA) where: Base-Base interactions energy: -184.460 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.138 local terms energy: -117.922925 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -272.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156614 (E_RNA) where: Base-Base interactions energy: -171.641 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.112 local terms energy: -100.403960 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -24.377 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: 134 Temperature: 1.200000 Total energy: -147.130164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.130164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.130164 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -45.370 Base-Backbone interact. energy: -1.255 local terms energy: -87.302168 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -120.346702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.346702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.346702 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.332 local terms energy: -81.037760 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -124.860953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.860953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.860953 (E_RNA) where: Base-Base interactions energy: -45.852 where: short stacking energy: -33.943 Base-Backbone interact. energy: -1.045 local terms energy: -77.964079 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -117.831190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.831190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.831190 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -26.105 Base-Backbone interact. energy: -0.033 local terms energy: -89.759682 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -2.391 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -405.453303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.453303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.453303 (E_RNA) where: Base-Base interactions energy: -273.044 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.300 local terms energy: -132.108859 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -370.959357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959357 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.939 local terms energy: -136.343622 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -37.657 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -321.221358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.221358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.221358 (E_RNA) where: Base-Base interactions energy: -199.975 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.091 local terms energy: -121.155515 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -321.613671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.613671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613671 (E_RNA) where: Base-Base interactions energy: -198.139 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.014 local terms energy: -123.460268 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -36.770 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: 135 Temperature: 1.100000 Total energy: -297.531549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.531549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.531549 (E_RNA) where: Base-Base interactions energy: -193.254 where: short stacking energy: -86.891 Base-Backbone interact. energy: -0.075 local terms energy: -104.202984 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -279.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.371537 (E_RNA) where: Base-Base interactions energy: -179.212 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.170 local terms energy: -99.989388 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -24.209 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -154.910894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910894 (E_RNA) where: Base-Base interactions energy: -76.544 where: short stacking energy: -43.247 Base-Backbone interact. energy: 1.880 local terms energy: -80.246942 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -136.545169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.545169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.545169 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.080 local terms energy: -93.256797 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -135.878504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.878504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.878504 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.185 local terms energy: -81.572867 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -116.806110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806110 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.520 local terms energy: -87.832691 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -407.274337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274337 (E_RNA) where: Base-Base interactions energy: -271.307 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.663 local terms energy: -135.304369 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -375.581647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.581647 (E_RNA) where: Base-Base interactions energy: -246.310 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.676 local terms energy: -128.595377 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.667 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -338.138849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.138849 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.103 local terms energy: -123.528565 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -27.704 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -305.079357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.079357 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.147 local terms energy: -122.048633 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -293.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.872056 (E_RNA) where: Base-Base interactions energy: -185.024 where: short stacking energy: -77.898 Base-Backbone interact. energy: 0.045 local terms energy: -108.893689 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -298.096170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.096170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.096170 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.474 local terms energy: -105.300294 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -133.985871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.985871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.985871 (E_RNA) where: Base-Base interactions energy: -49.436 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.524 local terms energy: -84.025470 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -149.420471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.420471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.420471 (E_RNA) where: Base-Base interactions energy: -66.312 where: short stacking energy: -32.956 Base-Backbone interact. energy: 0.396 local terms energy: -83.504251 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -13.007 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.758306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758306 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -29.522 Base-Backbone interact. energy: -1.850 local terms energy: -82.998944 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -0.618 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -120.148189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.148189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.148189 (E_RNA) where: Base-Base interactions energy: -46.893 where: short stacking energy: -31.936 Base-Backbone interact. energy: -0.355 local terms energy: -72.899866 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -1.034 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -406.621653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.621653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.621653 (E_RNA) where: Base-Base interactions energy: -282.759 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.158 local terms energy: -123.704988 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -353.659203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.659203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659203 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.893 local terms energy: -125.033165 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -34.613 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -354.774464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.774464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.774464 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.660 local terms energy: -130.912482 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -308.666411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.666411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666411 (E_RNA) where: Base-Base interactions energy: -183.481 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.167 local terms energy: -125.018101 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -309.793446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.793446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.793446 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.137 local terms energy: -118.259142 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -303.716043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.716043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.716043 (E_RNA) where: Base-Base interactions energy: -191.881 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.237 local terms energy: -111.597419 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -137.349943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.349943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349943 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.273 local terms energy: -91.798201 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.727 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -154.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.878422 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -43.490 Base-Backbone interact. energy: 1.544 local terms energy: -74.125664 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -114.842729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.842729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.842729 (E_RNA) where: Base-Base interactions energy: -33.528 where: short stacking energy: -33.208 Base-Backbone interact. energy: -1.219 local terms energy: -80.095566 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: 2.804 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -113.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.976595 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -41.759 Base-Backbone interact. energy: -1.519 local terms energy: -69.037422 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -418.876076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.876076 (E_RNA) where: Base-Base interactions energy: -283.222 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.151 local terms energy: -135.502459 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -35.323 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: 138 Temperature: 0.950000 Total energy: -350.954066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.954066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.954066 (E_RNA) where: Base-Base interactions energy: -223.669 where: short stacking energy: -98.593 Base-Backbone interact. energy: 0.677 local terms energy: -127.962259 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -363.489931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489931 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.295 local terms energy: -122.123778 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -321.415748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415748 (E_RNA) where: Base-Base interactions energy: -199.263 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.385 local terms energy: -121.768146 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -26.686 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -301.393047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393047 (E_RNA) where: Base-Base interactions energy: -181.887 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.157 local terms energy: -119.348321 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -302.378830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378830 (E_RNA) where: Base-Base interactions energy: -186.077 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.659 local terms energy: -115.643375 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -140.768810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.768810 (E_RNA) where: Base-Base interactions energy: -55.143 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.441 local terms energy: -85.184848 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -146.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.132361 (E_RNA) where: Base-Base interactions energy: -65.951 where: short stacking energy: -39.755 Base-Backbone interact. energy: 1.612 local terms energy: -81.793149 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -4.164 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -119.923010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.923010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.923010 (E_RNA) where: Base-Base interactions energy: -32.035 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.492 local terms energy: -87.396163 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -3.749 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: 138 Temperature: 1.350000 Total energy: -110.226854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.226854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.226854 (E_RNA) where: Base-Base interactions energy: -26.526 where: short stacking energy: -23.616 Base-Backbone interact. energy: -0.194 local terms energy: -83.506978 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -404.027175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.027175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027175 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -102.033 Base-Backbone interact. energy: -0.118 local terms energy: -135.114885 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.960 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -380.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.262427 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -95.086 Base-Backbone interact. energy: -1.162 local terms energy: -124.165093 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -24.557 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -350.324001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324001 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -93.740 Base-Backbone interact. energy: -1.000 local terms energy: -125.157763 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -25.073 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -320.982837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.982837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.982837 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.120 local terms energy: -122.342064 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -31.432 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -293.335078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335078 (E_RNA) where: Base-Base interactions energy: -184.932 where: short stacking energy: -80.529 Base-Backbone interact. energy: 3.853 local terms energy: -112.256189 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -301.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.165147 (E_RNA) where: Base-Base interactions energy: -183.436 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.190 local terms energy: -117.539824 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.450 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -142.353787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.353787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.353787 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.325 local terms energy: -96.991949 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -139.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.932427 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -27.072 Base-Backbone interact. energy: 0.469 local terms energy: -102.765540 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -132.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.199360 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.392 local terms energy: -94.481907 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -106.709751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.709751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.709751 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -34.548 Base-Backbone interact. energy: -1.093 local terms energy: -67.063781 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -10.125 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -376.990381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990381 (E_RNA) where: Base-Base interactions energy: -246.106 where: short stacking energy: -101.750 Base-Backbone interact. energy: -0.153 local terms energy: -130.731127 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.835 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -406.948749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.948749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948749 (E_RNA) where: Base-Base interactions energy: -280.921 where: short stacking energy: -100.657 Base-Backbone interact. energy: 4.126 local terms energy: -130.154345 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.734 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -358.708394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.708394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.708394 (E_RNA) where: Base-Base interactions energy: -229.648 where: short stacking energy: -106.321 Base-Backbone interact. energy: -1.978 local terms energy: -127.082811 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -318.602292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.602292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.602292 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.087 local terms energy: -126.888731 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -301.290315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.290315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290315 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -84.112 Base-Backbone interact. energy: -1.039 local terms energy: -98.451740 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -19.032 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -280.403221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403221 (E_RNA) where: Base-Base interactions energy: -165.109 where: short stacking energy: -66.900 Base-Backbone interact. energy: 0.840 local terms energy: -116.134097 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -147.916439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.916439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.916439 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.047 local terms energy: -94.986585 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -137.474364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.474364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.474364 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.773 local terms energy: -97.703162 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -3.783 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -121.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.350947 (E_RNA) where: Base-Base interactions energy: -48.126 where: short stacking energy: -32.722 Base-Backbone interact. energy: 1.054 local terms energy: -74.279002 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -110.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.328850 (E_RNA) where: Base-Base interactions energy: -22.807 where: short stacking energy: -22.807 Base-Backbone interact. energy: -0.382 local terms energy: -87.139476 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -378.392283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.392283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392283 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.114 local terms energy: -142.089503 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.741 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -385.769999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.769999 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.462 local terms energy: -131.041627 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -353.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.551277 (E_RNA) where: Base-Base interactions energy: -223.338 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.419 local terms energy: -129.793829 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -309.656644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.656644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.656644 (E_RNA) where: Base-Base interactions energy: -184.953 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.204 local terms energy: -124.500117 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -27.311 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -308.836133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.836133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.836133 (E_RNA) where: Base-Base interactions energy: -192.345 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.362 local terms energy: -116.128655 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -282.203829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.203829 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.130 local terms energy: -118.331035 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -24.343 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -135.276225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.276225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.276225 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.344 local terms energy: -83.828349 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -5.568 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -122.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.864594 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.171 local terms energy: -79.663977 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -129.787323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.787323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.787323 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.469 local terms energy: -80.708332 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -110.013247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013247 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -29.495 Base-Backbone interact. energy: 0.313 local terms energy: -70.049604 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -390.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.001913 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.253 local terms energy: -130.222183 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -358.429880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.429880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.429880 (E_RNA) where: Base-Base interactions energy: -233.715 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.275 local terms energy: -124.439978 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -27.176 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: 142 Temperature: 1.000000 Total energy: -369.259411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.259411 (E_RNA) where: Base-Base interactions energy: -239.534 where: short stacking energy: -105.715 Base-Backbone interact. energy: -3.256 local terms energy: -126.468966 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -28.528 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -313.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.935199 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.929 local terms energy: -124.313395 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -298.480705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480705 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.417 local terms energy: -111.242852 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -294.191082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.191082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.191082 (E_RNA) where: Base-Base interactions energy: -184.975 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.286 local terms energy: -108.930364 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -143.534911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.534911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.534911 (E_RNA) where: Base-Base interactions energy: -50.160 where: short stacking energy: -42.112 Base-Backbone interact. energy: -0.442 local terms energy: -92.933440 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -126.928529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.928529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.928529 (E_RNA) where: Base-Base interactions energy: -41.700 where: short stacking energy: -30.788 Base-Backbone interact. energy: 0.232 local terms energy: -85.460723 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -115.755858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.755858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.755858 (E_RNA) where: Base-Base interactions energy: -34.788 where: short stacking energy: -29.878 Base-Backbone interact. energy: 0.603 local terms energy: -81.570135 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: 8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -112.332129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.332129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.332129 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -42.501 Base-Backbone interact. energy: 0.486 local terms energy: -67.487378 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 7.327 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -381.955683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.955683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.955683 (E_RNA) where: Base-Base interactions energy: -253.870 where: short stacking energy: -107.624 Base-Backbone interact. energy: 1.508 local terms energy: -129.593432 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -366.594799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.594799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.594799 (E_RNA) where: Base-Base interactions energy: -235.989 where: short stacking energy: -99.345 Base-Backbone interact. energy: 0.093 local terms energy: -130.698325 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -352.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.159896 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.595 local terms energy: -125.579695 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -300.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389565 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.142 local terms energy: -110.051874 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -300.113183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.113183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.113183 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.101 local terms energy: -114.892507 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -308.405934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.405934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.405934 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.660 local terms energy: -111.900346 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -18.164 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -158.133753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.133753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.133753 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.144 local terms energy: -93.327676 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.653 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -138.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.922126 (E_RNA) where: Base-Base interactions energy: -45.455 where: short stacking energy: -35.159 Base-Backbone interact. energy: -0.241 local terms energy: -93.226773 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -114.609099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609099 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.296 local terms energy: -81.277940 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -122.566486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566486 (E_RNA) where: Base-Base interactions energy: -34.620 where: short stacking energy: -30.684 Base-Backbone interact. energy: -1.097 local terms energy: -86.849370 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 3.540 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: 144 Temperature: 0.900000 Total energy: -391.004137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.004137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.004137 (E_RNA) where: Base-Base interactions energy: -257.183 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.132 local terms energy: -133.689338 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -30.808 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -379.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.328574 (E_RNA) where: Base-Base interactions energy: -258.359 where: short stacking energy: -90.962 Base-Backbone interact. energy: 1.258 local terms energy: -122.227310 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -21.834 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -353.639209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.639209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.639209 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.159 local terms energy: -129.406978 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -32.611 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -313.501262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.501262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.501262 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.105 local terms energy: -115.762468 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -338.670846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.670846 (E_RNA) where: Base-Base interactions energy: -226.875 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.492 local terms energy: -111.303969 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -301.739835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.739835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739835 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -83.626 Base-Backbone interact. energy: 0.884 local terms energy: -123.202305 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -25.631 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -139.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.525346 (E_RNA) where: Base-Base interactions energy: -47.834 where: short stacking energy: -37.751 Base-Backbone interact. energy: -0.894 local terms energy: -90.796970 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -1.648 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -131.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.077859 (E_RNA) where: Base-Base interactions energy: -50.250 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.406 local terms energy: -80.422539 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -2.585 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -131.408396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.408396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.408396 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -38.521 Base-Backbone interact. energy: -1.396 local terms energy: -83.034072 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -108.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.724784 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -26.599 Base-Backbone interact. energy: 0.495 local terms energy: -75.039711 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -9.241 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -377.658741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658741 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.334 local terms energy: -110.643228 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -10.889 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: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -376.869257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.869257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869257 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -93.567 Base-Backbone interact. energy: -1.228 local terms energy: -110.364506 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -20.854 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -351.578664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578664 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.190 local terms energy: -123.155458 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -336.335017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.335017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.335017 (E_RNA) where: Base-Base interactions energy: -213.257 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.191 local terms energy: -122.887750 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -29.991 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: 145 Temperature: 1.100000 Total energy: -299.041680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041680 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.504 local terms energy: -112.056720 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -23.164 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -295.462836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.462836 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -80.888 Base-Backbone interact. energy: 1.915 local terms energy: -113.151732 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -134.124750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.124750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.124750 (E_RNA) where: Base-Base interactions energy: -51.898 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.896 local terms energy: -81.330474 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: 1.025 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: 145 Temperature: 1.250000 Total energy: -169.874289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.874289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.874289 (E_RNA) where: Base-Base interactions energy: -89.697 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.885 local terms energy: -79.292489 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -116.747613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747613 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -34.377 Base-Backbone interact. energy: 0.035 local terms energy: -74.969841 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -132.308863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.308863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.308863 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -26.446 Base-Backbone interact. energy: 1.353 local terms energy: -85.165414 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -16.649 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -380.848618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.848618 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -106.024 Base-Backbone interact. energy: -1.235 local terms energy: -125.597210 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -380.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640769 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -84.531 Base-Backbone interact. energy: -0.148 local terms energy: -124.068860 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -342.118340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.118340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.118340 (E_RNA) where: Base-Base interactions energy: -226.719 where: short stacking energy: -95.386 Base-Backbone interact. energy: 0.053 local terms energy: -115.452142 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -351.999427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.999427 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.343 local terms energy: -119.446412 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -27.937 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -285.780473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.780473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.780473 (E_RNA) where: Base-Base interactions energy: -168.080 where: short stacking energy: -79.779 Base-Backbone interact. energy: 0.003 local terms energy: -117.703872 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -23.699 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -294.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.931185 (E_RNA) where: Base-Base interactions energy: -183.304 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.503 local terms energy: -111.124062 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -143.161492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.161492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.161492 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.273 local terms energy: -84.147000 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -148.195638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.195638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.195638 (E_RNA) where: Base-Base interactions energy: -55.342 where: short stacking energy: -36.004 Base-Backbone interact. energy: -0.306 local terms energy: -92.547985 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -137.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.601446 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.400 local terms energy: -77.362638 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -108.524163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.524163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524163 (E_RNA) where: Base-Base interactions energy: -42.988 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.321 local terms energy: -65.214466 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -388.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.747524 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -105.721 Base-Backbone interact. energy: 0.705 local terms energy: -129.456476 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -386.936896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.936896 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -98.320 Base-Backbone interact. energy: -2.952 local terms energy: -118.928839 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.320 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -352.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447762 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.576 local terms energy: -120.839429 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -28.718 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -372.263344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.263344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.263344 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.264 local terms energy: -115.520638 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -298.589275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.589275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.589275 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -86.856 Base-Backbone interact. energy: 6.275 local terms energy: -124.686965 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -294.078815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078815 (E_RNA) where: Base-Base interactions energy: -173.225 where: short stacking energy: -76.783 Base-Backbone interact. energy: 2.115 local terms energy: -122.968769 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -152.231015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.231015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.231015 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -40.702 Base-Backbone interact. energy: 0.464 local terms energy: -97.989052 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -136.696880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.696880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.696880 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.408 local terms energy: -72.521808 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -124.630960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.630960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.630960 (E_RNA) where: Base-Base interactions energy: -31.726 where: short stacking energy: -30.402 Base-Backbone interact. energy: -2.595 local terms energy: -90.309764 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -116.998930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.998930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.998930 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.581 local terms energy: -72.240893 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -403.044096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.044096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.044096 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.290 local terms energy: -126.611547 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -31.356 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -387.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120376 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -105.633 Base-Backbone interact. energy: -1.378 local terms energy: -138.863082 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -31.406 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -386.542967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.542967 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -90.731 Base-Backbone interact. energy: 0.524 local terms energy: -120.862774 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -28.242 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -346.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.079272 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.241 local terms energy: -122.184816 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -23.249 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -308.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.744800 (E_RNA) where: Base-Base interactions energy: -192.194 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.017 local terms energy: -116.533804 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -300.369718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.369718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.369718 (E_RNA) where: Base-Base interactions energy: -183.017 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.307 local terms energy: -117.045949 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -24.880 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -122.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.325360 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -35.389 Base-Backbone interact. energy: -0.365 local terms energy: -76.521169 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -143.942576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.942576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.942576 (E_RNA) where: Base-Base interactions energy: -53.989 where: short stacking energy: -37.876 Base-Backbone interact. energy: -1.408 local terms energy: -88.545126 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -132.101687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.101687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.101687 (E_RNA) where: Base-Base interactions energy: -50.409 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.554 local terms energy: -81.138120 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: 2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -127.877248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.877248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.877248 (E_RNA) where: Base-Base interactions energy: -34.151 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.389 local terms energy: -93.336425 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -393.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.949378 (E_RNA) where: Base-Base interactions energy: -267.390 where: short stacking energy: -95.772 Base-Backbone interact. energy: 0.159 local terms energy: -126.718389 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -27.593 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: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -378.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581287 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -102.470 Base-Backbone interact. energy: 0.069 local terms energy: -132.748232 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.286 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -352.345596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.345596 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.191 local terms energy: -129.021374 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -31.079 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -333.697220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697220 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.268 local terms energy: -119.756726 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -20.680 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: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -307.399529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.399529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.399529 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.724 local terms energy: -126.570435 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -289.123998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.123998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.123998 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -82.419 Base-Backbone interact. energy: 2.494 local terms energy: -99.496291 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.591 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -134.785228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.785228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.785228 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -34.370 Base-Backbone interact. energy: 0.193 local terms energy: -98.212239 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -137.023645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.023645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.023645 (E_RNA) where: Base-Base interactions energy: -44.359 where: short stacking energy: -31.888 Base-Backbone interact. energy: -1.719 local terms energy: -90.945665 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -124.602252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.602252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.602252 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -21.726 Base-Backbone interact. energy: 0.372 local terms energy: -75.126588 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -109.624364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.624364 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -22.739 Base-Backbone interact. energy: 0.337 local terms energy: -79.095566 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 3.973 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -390.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627253 (E_RNA) where: Base-Base interactions energy: -263.190 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.176 local terms energy: -127.261911 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -379.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.493657 (E_RNA) where: Base-Base interactions energy: -243.233 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.314 local terms energy: -135.946095 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -337.656836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656836 (E_RNA) where: Base-Base interactions energy: -222.415 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.169 local terms energy: -115.073415 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -352.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.601580 (E_RNA) where: Base-Base interactions energy: -229.076 where: short stacking energy: -99.921 Base-Backbone interact. energy: -0.499 local terms energy: -123.026354 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -296.034015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.034015 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.667 local terms energy: -94.984777 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -286.743613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.743613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743613 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.097 local terms energy: -109.299439 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.365 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: 150 Temperature: 1.200000 Total energy: -150.584535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.584535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.584535 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.584 local terms energy: -78.208029 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 0.779 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -132.089116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.089116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.089116 (E_RNA) where: Base-Base interactions energy: -40.103 where: short stacking energy: -24.324 Base-Backbone interact. energy: -0.399 local terms energy: -91.587427 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -118.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398872 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -36.975 Base-Backbone interact. energy: 1.099 local terms energy: -82.523274 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -0.343 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: 150 Temperature: 1.350000 Total energy: -117.892697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892697 (E_RNA) where: Base-Base interactions energy: -41.278 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.228 local terms energy: -76.387243 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.740 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -403.721858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.721858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.721858 (E_RNA) where: Base-Base interactions energy: -274.520 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.193 local terms energy: -129.009046 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -373.265106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.265106 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.204 local terms energy: -133.837184 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -338.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960696 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -86.966 Base-Backbone interact. energy: 0.553 local terms energy: -127.737186 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -338.814942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.814942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.814942 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.804 local terms energy: -123.345997 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -300.103486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.103486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.103486 (E_RNA) where: Base-Base interactions energy: -178.281 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.314 local terms energy: -121.508548 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -303.717352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.717352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.717352 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -79.412 Base-Backbone interact. energy: -0.170 local terms energy: -123.036492 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -203.215525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215525 (E_RNA) where: Base-Base interactions energy: -114.195 where: short stacking energy: -56.162 Base-Backbone interact. energy: 5.528 local terms energy: -94.548436 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -121.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.516342 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -35.279 Base-Backbone interact. energy: -0.438 local terms energy: -81.908343 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -163.153581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.153581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.153581 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.361 local terms energy: -80.600628 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -114.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.343346 (E_RNA) where: Base-Base interactions energy: -33.772 where: short stacking energy: -24.498 Base-Backbone interact. energy: -1.143 local terms energy: -79.428089 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -386.859024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859024 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -105.662 Base-Backbone interact. energy: -1.262 local terms energy: -130.397974 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -31.972 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -368.067815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.067815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.067815 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -95.678 Base-Backbone interact. energy: -1.327 local terms energy: -126.961666 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -327.027966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.027966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.027966 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -85.422 Base-Backbone interact. energy: -1.086 local terms energy: -123.464819 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -24.408 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -313.826924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.826924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.826924 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -80.561 Base-Backbone interact. energy: -1.424 local terms energy: -117.844683 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -306.979486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979486 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.617 local terms energy: -117.559242 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -284.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.007209 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -71.904 Base-Backbone interact. energy: -0.179 local terms energy: -108.128141 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -148.026237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.026237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.026237 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -42.761 Base-Backbone interact. energy: -1.877 local terms energy: -84.852842 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -125.255372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.255372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.255372 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.569 local terms energy: -87.218853 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.600 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -122.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.373610 (E_RNA) where: Base-Base interactions energy: -44.405 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.169 local terms energy: -77.799702 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -8.595 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -119.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.556840 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -18.762 Base-Backbone interact. energy: -0.248 local terms energy: -75.544350 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: 13.963 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -388.729096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.729096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.729096 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.234 local terms energy: -133.334226 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -376.394486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.394486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.394486 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.559 local terms energy: -118.977569 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -24.151 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -335.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.567941 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -116.952 Base-Backbone interact. energy: 2.487 local terms energy: -126.357316 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -306.711879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.711879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.711879 (E_RNA) where: Base-Base interactions energy: -184.989 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.169 local terms energy: -121.554728 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.618 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -292.633443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.633443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.633443 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.458 local terms energy: -120.128242 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -23.448 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -240.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.784305 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.422 local terms energy: -97.122214 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -159.999274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.999274 (E_RNA) where: Base-Base interactions energy: -83.381 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.057 local terms energy: -76.561326 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -1.631 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: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -153.877719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.877719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.877719 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.140 local terms energy: -82.203411 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -114.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.132168 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.054 local terms energy: -78.741827 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -111.394880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.394880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.394880 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.255 local terms energy: -81.278014 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -394.951591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.951591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951591 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -115.438 Base-Backbone interact. energy: 0.483 local terms energy: -137.881873 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -371.189883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189883 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -83.295 Base-Backbone interact. energy: 0.577 local terms energy: -125.985650 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -27.625 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -329.069838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.069838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.069838 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.251 local terms energy: -121.585854 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -314.720476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.720476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.720476 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.435 local terms energy: -130.025921 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -318.759984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.759984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.759984 (E_RNA) where: Base-Base interactions energy: -201.631 where: short stacking energy: -84.458 Base-Backbone interact. energy: -0.239 local terms energy: -116.889871 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -282.035598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.035598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.035598 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.638 local terms energy: -114.353042 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -163.211631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.211631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.211631 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -43.023 Base-Backbone interact. energy: 0.896 local terms energy: -97.143234 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -116.151649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.151649 (E_RNA) where: Base-Base interactions energy: -35.231 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.189 local terms energy: -80.731386 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 2.471 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -118.214899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.214899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.214899 (E_RNA) where: Base-Base interactions energy: -44.701 where: short stacking energy: -33.419 Base-Backbone interact. energy: -0.482 local terms energy: -73.031458 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -16.557 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -118.973889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.973889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.973889 (E_RNA) where: Base-Base interactions energy: -56.588 where: short stacking energy: -38.218 Base-Backbone interact. energy: -1.004 local terms energy: -61.381469 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: 6.277 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -392.642371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642371 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.205 local terms energy: -132.043047 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.677 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -393.048024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.048024 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.479 local terms energy: -127.362615 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -325.258275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.258275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258275 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -103.518 Base-Backbone interact. energy: -0.029 local terms energy: -122.030201 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -323.095384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.095384 (E_RNA) where: Base-Base interactions energy: -198.324 where: short stacking energy: -94.633 Base-Backbone interact. energy: -0.380 local terms energy: -124.390466 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -305.656556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.656556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.656556 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -83.840 Base-Backbone interact. energy: -2.585 local terms energy: -108.047998 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -24.142 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -299.195648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.195648 (E_RNA) where: Base-Base interactions energy: -172.679 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.746 local terms energy: -125.770630 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.028 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -174.234846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.234846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234846 (E_RNA) where: Base-Base interactions energy: -83.903 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.739 local terms energy: -89.592165 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -121.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.545012 (E_RNA) where: Base-Base interactions energy: -42.691 where: short stacking energy: -32.231 Base-Backbone interact. energy: 0.328 local terms energy: -79.182628 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -126.700517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.700517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.700517 (E_RNA) where: Base-Base interactions energy: -50.933 where: short stacking energy: -31.117 Base-Backbone interact. energy: -1.125 local terms energy: -74.642912 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 5.323 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -111.299714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.299714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.299714 (E_RNA) where: Base-Base interactions energy: -42.653 where: short stacking energy: -34.245 Base-Backbone interact. energy: 1.665 local terms energy: -70.311127 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -384.334988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.334988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.334988 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.092 local terms energy: -125.247945 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -24.727 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -370.187156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.187156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187156 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.381 local terms energy: -113.466723 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -317.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.260092 (E_RNA) where: Base-Base interactions energy: -193.044 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.113 local terms energy: -124.103329 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -318.095781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095781 (E_RNA) where: Base-Base interactions energy: -192.891 where: short stacking energy: -87.055 Base-Backbone interact. energy: 0.271 local terms energy: -125.475780 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -280.580113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.580113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.580113 (E_RNA) where: Base-Base interactions energy: -162.800 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.273 local terms energy: -117.506751 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -283.172211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.172211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.172211 (E_RNA) where: Base-Base interactions energy: -164.573 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.333 local terms energy: -118.265702 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -175.941827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.941827 (E_RNA) where: Base-Base interactions energy: -86.743 where: short stacking energy: -50.858 Base-Backbone interact. energy: -2.261 local terms energy: -86.937940 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -122.884315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.884315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.884315 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -28.812 Base-Backbone interact. energy: 0.700 local terms energy: -88.705783 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -128.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.002172 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -28.389 Base-Backbone interact. energy: -0.500 local terms energy: -81.105191 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.861 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -119.770894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.770894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.770894 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -27.061 Base-Backbone interact. energy: -1.003 local terms energy: -67.088440 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -388.674567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.674567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.674567 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.232 local terms energy: -123.757265 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -367.232001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.232001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232001 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.315 local terms energy: -124.704774 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -311.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.376441 (E_RNA) where: Base-Base interactions energy: -189.815 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.171 local terms energy: -121.390983 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -302.716591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.716591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.716591 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.153 local terms energy: -117.634400 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -295.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738126 (E_RNA) where: Base-Base interactions energy: -182.771 where: short stacking energy: -89.824 Base-Backbone interact. energy: -1.918 local terms energy: -111.048607 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -21.446 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -310.791039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.791039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.791039 (E_RNA) where: Base-Base interactions energy: -210.411 where: short stacking energy: -82.541 Base-Backbone interact. energy: 0.034 local terms energy: -100.413370 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.507 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -176.454072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454072 (E_RNA) where: Base-Base interactions energy: -93.760 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.242 local terms energy: -82.452503 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -6.980 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: 157 Temperature: 1.250000 Total energy: -127.300999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.300999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.300999 (E_RNA) where: Base-Base interactions energy: -44.086 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.264 local terms energy: -82.951646 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -126.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.713342 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -39.547 Base-Backbone interact. energy: -0.223 local terms energy: -86.943079 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -131.385091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.385091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.385091 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -41.139 Base-Backbone interact. energy: 1.169 local terms energy: -74.754134 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -398.284328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.284328 (E_RNA) where: Base-Base interactions energy: -270.330 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.393 local terms energy: -127.560894 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.767 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -387.322869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.322869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.322869 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.355 local terms energy: -123.251463 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -322.762690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762690 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.152 local terms energy: -119.665478 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -20.091 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -305.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.695885 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -76.958 Base-Backbone interact. energy: 0.099 local terms energy: -107.997166 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -316.682482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.682482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.682482 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.935 local terms energy: -116.297162 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -304.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.561930 (E_RNA) where: Base-Base interactions energy: -192.580 where: short stacking energy: -91.417 Base-Backbone interact. energy: 2.289 local terms energy: -114.270426 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -26.697 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -150.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.975650 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -34.344 Base-Backbone interact. energy: -0.017 local terms energy: -91.719243 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -146.435974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.435974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.435974 (E_RNA) where: Base-Base interactions energy: -74.005 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.640 local terms energy: -71.790505 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -128.722179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.722179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.722179 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -25.178 Base-Backbone interact. energy: -0.317 local terms energy: -93.025299 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -125.415893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.415893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.415893 (E_RNA) where: Base-Base interactions energy: -41.533 where: short stacking energy: -29.026 Base-Backbone interact. energy: -0.334 local terms energy: -83.548039 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -389.936443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936443 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.736 local terms energy: -126.681763 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -375.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.880724 (E_RNA) where: Base-Base interactions energy: -234.100 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.103 local terms energy: -141.677522 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -36.462 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -316.977972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.977972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.977972 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.759 local terms energy: -119.061751 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -25.886 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -327.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.216195 (E_RNA) where: Base-Base interactions energy: -201.404 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.403 local terms energy: -125.409984 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -302.468343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468343 (E_RNA) where: Base-Base interactions energy: -186.152 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.473 local terms energy: -115.843289 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -26.549 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -296.992335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.992335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.992335 (E_RNA) where: Base-Base interactions energy: -188.500 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.628 local terms energy: -107.864702 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -17.075 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -155.161980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.161980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.161980 (E_RNA) where: Base-Base interactions energy: -52.936 where: short stacking energy: -47.062 Base-Backbone interact. energy: -0.284 local terms energy: -101.942017 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -130.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.900675 (E_RNA) where: Base-Base interactions energy: -45.526 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.813 local terms energy: -84.561059 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -123.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.571897 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.271 local terms energy: -75.946243 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -123.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.518940 (E_RNA) where: Base-Base interactions energy: -53.977 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.736 local terms energy: -68.805782 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.178885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.178885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.178885 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -98.171 Base-Backbone interact. energy: -1.045 local terms energy: -142.612766 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -378.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604965 (E_RNA) where: Base-Base interactions energy: -253.375 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.189 local terms energy: -125.040382 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -375.531165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.531165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.531165 (E_RNA) where: Base-Base interactions energy: -250.077 where: short stacking energy: -99.298 Base-Backbone interact. energy: -1.057 local terms energy: -124.396437 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -29.394 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -328.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.395992 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -99.937 Base-Backbone interact. energy: 0.074 local terms energy: -117.611343 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -29.522 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -313.133920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.133920 (E_RNA) where: Base-Base interactions energy: -200.089 where: short stacking energy: -85.910 Base-Backbone interact. energy: 0.733 local terms energy: -113.777469 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -25.345 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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -293.503573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503573 (E_RNA) where: Base-Base interactions energy: -177.893 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.263 local terms energy: -115.347190 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -20.007 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -205.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645885 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.434 local terms energy: -96.159995 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -13.024 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -126.303687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.303687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.303687 (E_RNA) where: Base-Base interactions energy: -26.534 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.158 local terms energy: -99.611596 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.771 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -125.180535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.180535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.180535 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -33.407 Base-Backbone interact. energy: -0.700 local terms energy: -85.301380 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -103.179497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179497 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -14.219 Base-Backbone interact. energy: -0.288 local terms energy: -64.703465 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -378.906960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.906960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906960 (E_RNA) where: Base-Base interactions energy: -239.735 where: short stacking energy: -102.878 Base-Backbone interact. energy: 0.438 local terms energy: -139.610610 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -356.919434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.919434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.919434 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -107.511 Base-Backbone interact. energy: -2.339 local terms energy: -108.419122 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -31.684 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -361.218609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.218609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218609 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.234 local terms energy: -130.028623 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -31.737 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -313.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.660712 (E_RNA) where: Base-Base interactions energy: -187.597 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.720 local terms energy: -125.343847 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -24.823 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -302.082167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.082167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.082167 (E_RNA) where: Base-Base interactions energy: -194.534 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.691 local terms energy: -106.857801 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -26.821 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -290.809073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.809073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.809073 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.815 local terms energy: -122.026082 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -163.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123493 (E_RNA) where: Base-Base interactions energy: -77.268 where: short stacking energy: -49.958 Base-Backbone interact. energy: 0.229 local terms energy: -86.084549 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -133.822748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.822748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.822748 (E_RNA) where: Base-Base interactions energy: -66.851 where: short stacking energy: -41.000 Base-Backbone interact. energy: -1.442 local terms energy: -65.530244 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: 5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -130.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.758933 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -39.119 Base-Backbone interact. energy: -0.370 local terms energy: -82.118146 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -114.585873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.585873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.585873 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -27.497 Base-Backbone interact. energy: -1.112 local terms energy: -74.967920 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -373.828580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828580 (E_RNA) where: Base-Base interactions energy: -246.649 where: short stacking energy: -106.633 Base-Backbone interact. energy: 3.110 local terms energy: -130.289530 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -18.031 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -386.959863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.959863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.959863 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -85.593 Base-Backbone interact. energy: -1.315 local terms energy: -123.967723 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.946 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -362.422431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422431 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.278 local terms energy: -116.692639 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -11.248 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -338.365360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365360 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -100.314 Base-Backbone interact. energy: 0.662 local terms energy: -129.724201 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -30.440 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -299.995737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.995737 (E_RNA) where: Base-Base interactions energy: -164.816 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.198 local terms energy: -134.982304 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -290.391532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.391532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391532 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.757 local terms energy: -102.717626 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -179.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.972913 (E_RNA) where: Base-Base interactions energy: -88.756 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.938 local terms energy: -90.279191 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -140.220595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.220595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.220595 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -44.955 Base-Backbone interact. energy: 0.360 local terms energy: -80.254239 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -2.991 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: 162 Temperature: 1.300000 Total energy: -132.891533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.891533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.891533 (E_RNA) where: Base-Base interactions energy: -52.265 where: short stacking energy: -21.402 Base-Backbone interact. energy: 0.908 local terms energy: -81.534220 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -139.193211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.193211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.193211 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.868 local terms energy: -75.069798 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -367.959015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.959015 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.157 local terms energy: -135.297253 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -381.366736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366736 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -96.540 Base-Backbone interact. energy: -1.872 local terms energy: -119.325412 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -361.858598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.858598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858598 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.509 local terms energy: -124.322870 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -328.145104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.145104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.145104 (E_RNA) where: Base-Base interactions energy: -203.909 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.069 local terms energy: -124.167700 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -307.396612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396612 (E_RNA) where: Base-Base interactions energy: -190.633 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.121 local terms energy: -116.642519 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -283.671329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671329 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -79.143 Base-Backbone interact. energy: -0.860 local terms energy: -102.648018 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -172.801952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.801952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.801952 (E_RNA) where: Base-Base interactions energy: -75.376 where: short stacking energy: -55.603 Base-Backbone interact. energy: -0.581 local terms energy: -96.845141 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -9.334 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: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -132.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.417773 (E_RNA) where: Base-Base interactions energy: -51.687 where: short stacking energy: -41.754 Base-Backbone interact. energy: 0.048 local terms energy: -80.778520 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -1.620 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -117.749750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.749750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.749750 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.956 local terms energy: -69.081626 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -109.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145122 (E_RNA) where: Base-Base interactions energy: -32.066 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.659 local terms energy: -76.419471 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -400.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.900403 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.841 local terms energy: -130.977630 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -358.341999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.341999 (E_RNA) where: Base-Base interactions energy: -225.095 where: short stacking energy: -109.692 Base-Backbone interact. energy: 4.152 local terms energy: -137.399112 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -379.002437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.002437 (E_RNA) where: Base-Base interactions energy: -251.084 where: short stacking energy: -93.586 Base-Backbone interact. energy: -0.611 local terms energy: -127.307715 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -323.038530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.038530 (E_RNA) where: Base-Base interactions energy: -208.554 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.365 local terms energy: -114.118971 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -298.044165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.044165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.044165 (E_RNA) where: Base-Base interactions energy: -183.419 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.009 local terms energy: -114.615402 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -26.302 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -282.376192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376192 (E_RNA) where: Base-Base interactions energy: -177.336 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.860 local terms energy: -104.179300 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -24.256 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -195.584959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.584959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.584959 (E_RNA) where: Base-Base interactions energy: -100.071 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.974 local terms energy: -94.540236 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -11.718 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -120.375711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.375711 (E_RNA) where: Base-Base interactions energy: -37.935 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.025 local terms energy: -82.414925 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -2.059 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -116.818348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.818348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.818348 (E_RNA) where: Base-Base interactions energy: -40.258 where: short stacking energy: -38.912 Base-Backbone interact. energy: -1.153 local terms energy: -75.407898 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -1.385 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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -137.341642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.341642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.341642 (E_RNA) where: Base-Base interactions energy: -66.652 where: short stacking energy: -28.789 Base-Backbone interact. energy: -0.431 local terms energy: -70.259086 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: 6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -398.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.277973 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -90.839 Base-Backbone interact. energy: 0.238 local terms energy: -137.496475 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -373.308878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.308878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.308878 (E_RNA) where: Base-Base interactions energy: -245.353 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.436 local terms energy: -127.520408 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -35.031 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -370.554048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554048 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -93.947 Base-Backbone interact. energy: -1.191 local terms energy: -129.960577 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -30.491 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -306.344175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.344175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.344175 (E_RNA) where: Base-Base interactions energy: -185.785 where: short stacking energy: -89.469 Base-Backbone interact. energy: -0.008 local terms energy: -120.551000 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -294.197436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.197436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197436 (E_RNA) where: Base-Base interactions energy: -180.781 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.335 local terms energy: -113.081105 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -296.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.326984 (E_RNA) where: Base-Base interactions energy: -190.019 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.129 local terms energy: -106.178483 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -180.606594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.606594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.606594 (E_RNA) where: Base-Base interactions energy: -94.449 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.705 local terms energy: -85.452358 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -135.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.605323 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -42.091 Base-Backbone interact. energy: -1.105 local terms energy: -86.189054 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 0.580 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -122.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.899603 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.382 local terms energy: -71.213765 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 1.058 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -127.159432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.159432 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -33.708 Base-Backbone interact. energy: 0.302 local terms energy: -77.570252 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.416 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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -398.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.363163 (E_RNA) where: Base-Base interactions energy: -271.350 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.191 local terms energy: -126.821865 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -362.227579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227579 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -104.267 Base-Backbone interact. energy: -1.058 local terms energy: -124.689593 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -29.415 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: 166 Temperature: 1.000000 Total energy: -366.317422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317422 (E_RNA) where: Base-Base interactions energy: -228.064 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.495 local terms energy: -137.758070 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -304.588309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.588309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.588309 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.098 local terms energy: -117.605118 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.896 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: 166 Temperature: 1.100000 Total energy: -297.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.290220 (E_RNA) where: Base-Base interactions energy: -178.077 where: short stacking energy: -79.075 Base-Backbone interact. energy: -1.682 local terms energy: -117.531188 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -23.295 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -286.233097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.233097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.233097 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -78.563 Base-Backbone interact. energy: 0.687 local terms energy: -114.536318 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -154.003434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.003434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.003434 (E_RNA) where: Base-Base interactions energy: -53.720 where: short stacking energy: -40.263 Base-Backbone interact. energy: -0.944 local terms energy: -99.339324 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -10.719 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -132.104246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.104246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.104246 (E_RNA) where: Base-Base interactions energy: -45.163 where: short stacking energy: -23.463 Base-Backbone interact. energy: -0.753 local terms energy: -86.187703 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -120.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.047943 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -45.092 Base-Backbone interact. energy: -0.358 local terms energy: -74.597822 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -122.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.733038 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.099 local terms energy: -77.084369 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -396.399551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.399551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.399551 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.652 local terms energy: -134.383277 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.295 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -382.557014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557014 (E_RNA) where: Base-Base interactions energy: -250.499 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.164 local terms energy: -131.893869 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -31.086 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -353.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280512 (E_RNA) where: Base-Base interactions energy: -242.566 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.402 local terms energy: -110.311940 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.214 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -362.051147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.051147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.051147 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -103.377 Base-Backbone interact. energy: -0.414 local terms energy: -131.413149 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -308.213963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213963 (E_RNA) where: Base-Base interactions energy: -190.605 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.324 local terms energy: -117.284905 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -22.096 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -292.124934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.124934 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.154 local terms energy: -116.188196 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -145.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730710 (E_RNA) where: Base-Base interactions energy: -50.877 where: short stacking energy: -49.136 Base-Backbone interact. energy: 0.338 local terms energy: -95.191780 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -143.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.764205 (E_RNA) where: Base-Base interactions energy: -53.682 where: short stacking energy: -43.708 Base-Backbone interact. energy: -0.013 local terms energy: -90.069016 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -7.553 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -108.478253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.478253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.478253 (E_RNA) where: Base-Base interactions energy: -28.703 where: short stacking energy: -22.252 Base-Backbone interact. energy: -0.333 local terms energy: -79.443034 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: 2.906 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -103.113161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.113161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.113161 (E_RNA) where: Base-Base interactions energy: -26.573 where: short stacking energy: -16.599 Base-Backbone interact. energy: -0.533 local terms energy: -76.007759 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: 1.822 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -406.071386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.071386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.071386 (E_RNA) where: Base-Base interactions energy: -278.238 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.284 local terms energy: -127.549238 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -395.101644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.101644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.101644 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -104.026 Base-Backbone interact. energy: -1.151 local terms energy: -141.194193 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -373.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813876 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.104 local terms energy: -125.274777 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -352.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.016281 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.413 local terms energy: -126.129578 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -310.343241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.343241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343241 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -90.642 Base-Backbone interact. energy: 0.709 local terms energy: -124.581684 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -287.782400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.782400 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.102 local terms energy: -97.370266 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -129.049505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.049505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.049505 (E_RNA) where: Base-Base interactions energy: -43.591 where: short stacking energy: -43.605 Base-Backbone interact. energy: 0.073 local terms energy: -85.530991 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -132.189538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.189538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.189538 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -37.706 Base-Backbone interact. energy: -0.360 local terms energy: -89.943197 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -121.986401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.986401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.986401 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -41.064 Base-Backbone interact. energy: -1.173 local terms energy: -67.271969 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -7.265 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -121.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.743684 (E_RNA) where: Base-Base interactions energy: -63.844 where: short stacking energy: -33.144 Base-Backbone interact. energy: 0.379 local terms energy: -58.278027 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -5.252 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -401.903870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.903870 (E_RNA) where: Base-Base interactions energy: -272.673 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.071 local terms energy: -129.159484 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -373.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730293 (E_RNA) where: Base-Base interactions energy: -242.457 where: short stacking energy: -101.013 Base-Backbone interact. energy: -1.093 local terms energy: -130.179867 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -28.510 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -366.922618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.922618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.922618 (E_RNA) where: Base-Base interactions energy: -254.561 where: short stacking energy: -109.840 Base-Backbone interact. energy: -1.713 local terms energy: -110.648356 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -30.635 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -349.458302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.458302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.458302 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.178 local terms energy: -118.752328 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -27.367 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -295.715976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.715976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.715976 (E_RNA) where: Base-Base interactions energy: -175.583 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.058 local terms energy: -120.074864 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -287.468740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.468740 (E_RNA) where: Base-Base interactions energy: -176.358 where: short stacking energy: -83.380 Base-Backbone interact. energy: -1.384 local terms energy: -109.726725 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -127.249086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249086 (E_RNA) where: Base-Base interactions energy: -41.662 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.528 local terms energy: -85.059012 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -133.012658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.012658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.012658 (E_RNA) where: Base-Base interactions energy: -48.583 where: short stacking energy: -23.833 Base-Backbone interact. energy: -0.874 local terms energy: -83.554917 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -130.799934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.799934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.799934 (E_RNA) where: Base-Base interactions energy: -47.483 where: short stacking energy: -26.452 Base-Backbone interact. energy: 0.380 local terms energy: -83.696457 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -118.634563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.634563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.634563 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.375 local terms energy: -73.031294 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: 8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -394.904054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.904054 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -109.894 Base-Backbone interact. energy: -1.240 local terms energy: -138.834859 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -35.491 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -390.644545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.644545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.644545 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -96.633 Base-Backbone interact. energy: -0.706 local terms energy: -131.346583 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -370.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228118 (E_RNA) where: Base-Base interactions energy: -238.964 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.202 local terms energy: -131.061807 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.775 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -324.386256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386256 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.419 local terms energy: -127.021384 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -312.028713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.028713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028713 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.108 local terms energy: -127.713099 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -286.118129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.118129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.118129 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.232 local terms energy: -113.100199 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -146.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.700811 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -40.253 Base-Backbone interact. energy: -0.623 local terms energy: -62.274509 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -118.790584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.790584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.790584 (E_RNA) where: Base-Base interactions energy: -29.226 where: short stacking energy: -16.912 Base-Backbone interact. energy: -0.455 local terms energy: -89.109877 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -127.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.428525 (E_RNA) where: Base-Base interactions energy: -55.955 where: short stacking energy: -39.122 Base-Backbone interact. energy: -0.377 local terms energy: -71.096659 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -108.466740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.466740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.466740 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.262 local terms energy: -61.900414 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: 2.769 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -397.670715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.670715 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -123.215 Base-Backbone interact. energy: -1.184 local terms energy: -138.797432 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -391.230581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230581 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -99.985 Base-Backbone interact. energy: -0.206 local terms energy: -125.619671 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -374.553829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.553829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.553829 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.312 local terms energy: -130.944455 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -307.345032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.345032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.345032 (E_RNA) where: Base-Base interactions energy: -192.990 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.307 local terms energy: -114.047938 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.184 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -296.217614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.217614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217614 (E_RNA) where: Base-Base interactions energy: -178.444 where: short stacking energy: -85.563 Base-Backbone interact. energy: -0.093 local terms energy: -117.681269 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.814 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -293.462733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.462733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.462733 (E_RNA) where: Base-Base interactions energy: -176.641 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.857 local terms energy: -115.964708 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -22.787 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -129.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.506440 (E_RNA) where: Base-Base interactions energy: -39.653 where: short stacking energy: -35.174 Base-Backbone interact. energy: -0.995 local terms energy: -88.858660 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -15.709 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -117.041754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.041754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.041754 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -44.695 Base-Backbone interact. energy: 1.612 local terms energy: -64.243618 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -121.515409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.515409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.515409 (E_RNA) where: Base-Base interactions energy: -42.234 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.256 local terms energy: -79.026103 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -129.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.641500 (E_RNA) where: Base-Base interactions energy: -57.751 where: short stacking energy: -33.077 Base-Backbone interact. energy: 0.594 local terms energy: -72.483723 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -404.610752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.610752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.610752 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -94.352 Base-Backbone interact. energy: 0.155 local terms energy: -123.014319 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -389.365028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365028 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.067 local terms energy: -137.779930 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -364.353287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.353287 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.076 local terms energy: -134.714104 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -310.447549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447549 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.417 local terms energy: -111.790897 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -29.404 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -296.187242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.187242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.187242 (E_RNA) where: Base-Base interactions energy: -174.113 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.238 local terms energy: -121.836815 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -291.847376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.847376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.847376 (E_RNA) where: Base-Base interactions energy: -172.970 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.281 local terms energy: -118.596405 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -20.168 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -138.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.847021 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.307 local terms energy: -92.257351 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -127.227948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.227948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.227948 (E_RNA) where: Base-Base interactions energy: -50.120 where: short stacking energy: -37.897 Base-Backbone interact. energy: -1.320 local terms energy: -75.787126 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -201.708140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.708140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.708140 (E_RNA) where: Base-Base interactions energy: -111.492 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.117 local terms energy: -90.100044 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -11.809 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.808662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.808662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.808662 (E_RNA) where: Base-Base interactions energy: -32.603 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.239 local terms energy: -77.966626 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -400.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.559486 (E_RNA) where: Base-Base interactions energy: -264.490 where: short stacking energy: -110.468 Base-Backbone interact. energy: -1.201 local terms energy: -134.868706 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -16.188 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -372.836718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.836718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.836718 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -98.451 Base-Backbone interact. energy: -0.269 local terms energy: -134.704002 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -32.156 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -356.937439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.937439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937439 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.242 local terms energy: -126.636096 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -34.728 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -316.182767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.182767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.182767 (E_RNA) where: Base-Base interactions energy: -198.325 where: short stacking energy: -70.931 Base-Backbone interact. energy: -1.610 local terms energy: -116.247159 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -303.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.423121 (E_RNA) where: Base-Base interactions energy: -190.738 where: short stacking energy: -86.005 Base-Backbone interact. energy: 0.941 local terms energy: -113.625742 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -297.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.794173 (E_RNA) where: Base-Base interactions energy: -186.603 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.159 local terms energy: -111.032833 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -19.678 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -137.472533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.472533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.472533 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -25.432 Base-Backbone interact. energy: -0.284 local terms energy: -94.016375 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -187.804977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.804977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.804977 (E_RNA) where: Base-Base interactions energy: -101.670 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.278 local terms energy: -85.857342 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -9.392 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: 173 Temperature: 1.300000 Total energy: -112.146128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.146128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.146128 (E_RNA) where: Base-Base interactions energy: -33.573 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.038 local terms energy: -78.535401 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -113.429047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429047 (E_RNA) where: Base-Base interactions energy: -31.245 where: short stacking energy: -26.739 Base-Backbone interact. energy: -2.164 local terms energy: -80.019814 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -402.543016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.543016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.543016 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.465 local terms energy: -133.108507 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -34.244 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -372.510039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510039 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.603 local terms energy: -130.818161 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -368.956692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.956692 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.094 local terms energy: -125.876919 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -35.811 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -320.105388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.105388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.105388 (E_RNA) where: Base-Base interactions energy: -200.435 where: short stacking energy: -91.645 Base-Backbone interact. energy: -1.625 local terms energy: -118.045330 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.272 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -313.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.908758 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.175 local terms energy: -122.708980 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -289.241387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.241387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.241387 (E_RNA) where: Base-Base interactions energy: -181.470 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.659 local terms energy: -107.113042 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -195.385507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.385507 (E_RNA) where: Base-Base interactions energy: -116.580 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.129 local terms energy: -78.676354 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: 1.820 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -140.891529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.891529 (E_RNA) where: Base-Base interactions energy: -62.902 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.276 local terms energy: -77.713764 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -144.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135569 (E_RNA) where: Base-Base interactions energy: -63.274 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.470 local terms energy: -80.391533 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -4.039 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -110.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.644528 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.085 local terms energy: -73.578142 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -423.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.797103 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.809 local terms energy: -135.250971 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -35.046 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: 175 Temperature: 0.950000 Total energy: -380.587501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587501 (E_RNA) where: Base-Base interactions energy: -253.005 where: short stacking energy: -101.949 Base-Backbone interact. energy: -1.052 local terms energy: -126.530432 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -357.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954921 (E_RNA) where: Base-Base interactions energy: -243.585 where: short stacking energy: -93.371 Base-Backbone interact. energy: 1.962 local terms energy: -116.331932 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.417 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -322.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.083643 (E_RNA) where: Base-Base interactions energy: -204.200 where: short stacking energy: -85.408 Base-Backbone interact. energy: -0.071 local terms energy: -117.812933 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -299.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.356346 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -78.149 Base-Backbone interact. energy: 2.329 local terms energy: -114.585296 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -295.854937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.854937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.854937 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.089 local terms energy: -102.367565 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -205.255973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.255973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.255973 (E_RNA) where: Base-Base interactions energy: -107.102 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.303 local terms energy: -97.850371 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -132.100606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.100606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.100606 (E_RNA) where: Base-Base interactions energy: -43.400 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.573 local terms energy: -88.127671 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -115.299046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.299046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.299046 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.258 local terms energy: -71.788328 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: 8.013 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -124.769176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.769176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.769176 (E_RNA) where: Base-Base interactions energy: -51.166 where: short stacking energy: -46.906 Base-Backbone interact. energy: 1.362 local terms energy: -74.964638 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: 0.368 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833311 (E_RNA) where: Base-Base interactions energy: -255.486 where: short stacking energy: -107.663 Base-Backbone interact. energy: -0.154 local terms energy: -136.194030 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -415.181710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.181710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.181710 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.108 local terms energy: -133.247631 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -352.679390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.679390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.679390 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -90.906 Base-Backbone interact. energy: -0.468 local terms energy: -119.657310 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -27.309 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -307.278878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.278878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.278878 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.470 local terms energy: -116.508452 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -20.183 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -307.433981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433981 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -78.390 Base-Backbone interact. energy: 1.473 local terms energy: -122.183185 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -267.668149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.668149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.668149 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.171 local terms energy: -106.510279 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -155.566802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.566802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.566802 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.164 local terms energy: -92.496899 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -5.060 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -139.543388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.543388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.543388 (E_RNA) where: Base-Base interactions energy: -63.522 where: short stacking energy: -33.228 Base-Backbone interact. energy: -0.332 local terms energy: -75.690053 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -1.193 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -119.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.059662 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.760 local terms energy: -76.930184 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: 1.690 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -125.422464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422464 (E_RNA) where: Base-Base interactions energy: -51.559 where: short stacking energy: -38.154 Base-Backbone interact. energy: 1.292 local terms energy: -75.155841 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: 3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -380.419496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419496 (E_RNA) where: Base-Base interactions energy: -255.938 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.193 local terms energy: -124.288971 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -26.830 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -402.055696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055696 (E_RNA) where: Base-Base interactions energy: -283.759 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.763 local terms energy: -117.534185 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -29.689 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -359.724897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.724897 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.041 local terms energy: -133.499494 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -306.315167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315167 (E_RNA) where: Base-Base interactions energy: -192.168 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.111 local terms energy: -114.036078 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -25.908 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -298.426526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.426526 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.806 local terms energy: -112.376559 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.205 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -266.930820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.930820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930820 (E_RNA) where: Base-Base interactions energy: -147.534 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.101 local terms energy: -119.296112 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -165.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.742286 (E_RNA) where: Base-Base interactions energy: -76.557 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.233 local terms energy: -88.952121 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -123.136813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136813 (E_RNA) where: Base-Base interactions energy: -40.792 where: short stacking energy: -31.708 Base-Backbone interact. energy: -0.068 local terms energy: -82.276894 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -127.269392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.269392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.269392 (E_RNA) where: Base-Base interactions energy: -35.453 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.293 local terms energy: -91.523986 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -117.176551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.176551 (E_RNA) where: Base-Base interactions energy: -41.333 where: short stacking energy: -28.464 Base-Backbone interact. energy: 1.110 local terms energy: -76.953537 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -4.322 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -399.969547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.969547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.969547 (E_RNA) where: Base-Base interactions energy: -259.889 where: short stacking energy: -96.995 Base-Backbone interact. energy: -1.059 local terms energy: -139.021240 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -382.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.080467 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.463 local terms energy: -131.475196 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -26.890 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -351.880646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.880646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.880646 (E_RNA) where: Base-Base interactions energy: -224.000 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.457 local terms energy: -127.422841 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -318.105628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.105628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.105628 (E_RNA) where: Base-Base interactions energy: -193.387 where: short stacking energy: -93.601 Base-Backbone interact. energy: 0.080 local terms energy: -124.798334 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -303.920924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920924 (E_RNA) where: Base-Base interactions energy: -182.754 where: short stacking energy: -86.121 Base-Backbone interact. energy: 0.702 local terms energy: -121.869103 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -298.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200891 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.071 local terms energy: -106.150312 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -25.368 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: 178 Temperature: 1.200000 Total energy: -135.902612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.902612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.902612 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -24.843 Base-Backbone interact. energy: -1.317 local terms energy: -79.421592 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: 4.213 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -150.565659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.565659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.565659 (E_RNA) where: Base-Base interactions energy: -70.203 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.486 local terms energy: -79.876950 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -9.398 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -128.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.402718 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.299 local terms energy: -94.460690 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -118.101278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.101278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.101278 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.426 local terms energy: -80.564570 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -11.868 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -393.436067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.436067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436067 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.850 local terms energy: -128.993352 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -376.098631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.098631 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.614 local terms energy: -134.094251 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -361.153290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.153290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153290 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -92.025 Base-Backbone interact. energy: -0.953 local terms energy: -121.997111 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -29.294 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: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -326.645199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645199 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.008 local terms energy: -132.867330 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -33.042 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -289.684069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.684069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.684069 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -71.055 Base-Backbone interact. energy: -0.499 local terms energy: -119.493817 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -306.953225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.953225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.953225 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -81.206 Base-Backbone interact. energy: -1.280 local terms energy: -123.513355 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -24.765 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: 179 Temperature: 1.200000 Total energy: -136.228803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.228803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.228803 (E_RNA) where: Base-Base interactions energy: -49.970 where: short stacking energy: -40.797 Base-Backbone interact. energy: -1.623 local terms energy: -84.636279 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -135.368835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.368835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.368835 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.998 local terms energy: -84.516458 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -8.089 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -124.957630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.957630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.957630 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -37.838 Base-Backbone interact. energy: 0.372 local terms energy: -77.723748 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -124.092275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.092275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.092275 (E_RNA) where: Base-Base interactions energy: -36.351 where: short stacking energy: -34.386 Base-Backbone interact. energy: -0.327 local terms energy: -87.413774 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -386.856334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856334 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -102.963 Base-Backbone interact. energy: -0.020 local terms energy: -136.644297 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -390.350558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.350558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.350558 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -99.662 Base-Backbone interact. energy: 0.003 local terms energy: -128.525619 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -31.907 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -349.368746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.368746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.368746 (E_RNA) where: Base-Base interactions energy: -223.780 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.016 local terms energy: -125.572781 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -33.502 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -301.990855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.990855 (E_RNA) where: Base-Base interactions energy: -185.314 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.120 local terms energy: -116.557233 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -298.764706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.764706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.764706 (E_RNA) where: Base-Base interactions energy: -181.913 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.154 local terms energy: -116.697071 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -26.124 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -299.350514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.350514 (E_RNA) where: Base-Base interactions energy: -185.048 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.250 local terms energy: -114.052844 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -17.728 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -131.301754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301754 (E_RNA) where: Base-Base interactions energy: -53.348 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.333 local terms energy: -77.620636 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -128.213809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.213809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.213809 (E_RNA) where: Base-Base interactions energy: -49.144 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.303 local terms energy: -78.766950 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: 1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -117.822067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.822067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.822067 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -17.708 Base-Backbone interact. energy: 0.201 local terms energy: -71.328963 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: 3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -117.484655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.484655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.484655 (E_RNA) where: Base-Base interactions energy: -27.898 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.465 local terms energy: -89.121237 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -390.160982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.160982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160982 (E_RNA) where: Base-Base interactions energy: -246.176 where: short stacking energy: -107.714 Base-Backbone interact. energy: -1.681 local terms energy: -142.304513 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -363.360122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.360122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.360122 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -103.870 Base-Backbone interact. energy: 0.561 local terms energy: -131.108053 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -376.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.797520 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.488 local terms energy: -118.056062 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -27.309 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -315.340910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.340910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.340910 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -100.404 Base-Backbone interact. energy: -0.408 local terms energy: -111.515615 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -25.322 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -301.087403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.087403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.087403 (E_RNA) where: Base-Base interactions energy: -182.130 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.866 local terms energy: -118.091290 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -294.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.054448 (E_RNA) where: Base-Base interactions energy: -170.786 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.404 local terms energy: -122.864165 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -123.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.020891 (E_RNA) where: Base-Base interactions energy: -40.555 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.364 local terms energy: -82.102580 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -1.758 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -127.383637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.383637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.383637 (E_RNA) where: Base-Base interactions energy: -39.518 where: short stacking energy: -34.658 Base-Backbone interact. energy: 0.336 local terms energy: -88.202288 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -120.857998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.857998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.857998 (E_RNA) where: Base-Base interactions energy: -29.315 where: short stacking energy: -28.873 Base-Backbone interact. energy: 0.360 local terms energy: -91.903160 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -3.323 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -109.432187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.432187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.432187 (E_RNA) where: Base-Base interactions energy: -35.095 where: short stacking energy: -31.138 Base-Backbone interact. energy: -1.110 local terms energy: -73.226883 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -363.162351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.162351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.162351 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -97.775 Base-Backbone interact. energy: 0.507 local terms energy: -127.516655 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -23.145 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -375.616457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616457 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.155 local terms energy: -130.263809 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -367.455928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.455928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.455928 (E_RNA) where: Base-Base interactions energy: -256.852 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.560 local terms energy: -110.044634 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -311.788646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.788646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.788646 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.232 local terms energy: -121.473387 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -297.448821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448821 (E_RNA) where: Base-Base interactions energy: -176.836 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.324 local terms energy: -120.288405 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -24.857 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -309.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.399641 (E_RNA) where: Base-Base interactions energy: -183.061 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.075 local terms energy: -126.263552 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -28.891 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -139.718227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.718227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.718227 (E_RNA) where: Base-Base interactions energy: -63.558 where: short stacking energy: -35.844 Base-Backbone interact. energy: -1.294 local terms energy: -74.865966 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: 0.525 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -140.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.163502 (E_RNA) where: Base-Base interactions energy: -45.884 where: short stacking energy: -34.576 Base-Backbone interact. energy: 0.410 local terms energy: -94.689924 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -112.365185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365185 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -28.461 Base-Backbone interact. energy: -0.934 local terms energy: -76.861558 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: 4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -125.002632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.002632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.002632 (E_RNA) where: Base-Base interactions energy: -48.478 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.607 local terms energy: -75.917563 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -372.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.201226 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.147 local terms energy: -128.368238 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.006 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -365.041907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.041907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.041907 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.523 local terms energy: -120.458589 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -31.407 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -358.513794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.513794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513794 (E_RNA) where: Base-Base interactions energy: -229.035 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.401 local terms energy: -129.078059 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -311.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886737 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.544 local terms energy: -125.006492 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.147 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -313.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.177247 (E_RNA) where: Base-Base interactions energy: -203.088 where: short stacking energy: -94.171 Base-Backbone interact. energy: -1.084 local terms energy: -109.005957 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -310.236595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236595 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.638 local terms energy: -119.459038 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -198.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.686100 (E_RNA) where: Base-Base interactions energy: -102.855 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.183 local terms energy: -95.647733 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -122.738886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.738886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.738886 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.253 local terms energy: -70.424494 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -113.926755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.926755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.926755 (E_RNA) where: Base-Base interactions energy: -32.453 where: short stacking energy: -23.859 Base-Backbone interact. energy: 2.043 local terms energy: -83.517250 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 0.111 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -112.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.497220 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -25.557 Base-Backbone interact. energy: -2.283 local terms energy: -72.945046 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -2.154 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -390.464489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.464489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.464489 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.234 local terms energy: -131.624106 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -361.832512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.832512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832512 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.400 local terms energy: -121.364249 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -28.470 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -372.932440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.932440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932440 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.922 local terms energy: -121.831090 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -329.859516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859516 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -94.071 Base-Backbone interact. energy: -0.134 local terms energy: -128.821512 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -317.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.861213 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -72.013 Base-Backbone interact. energy: -1.085 local terms energy: -116.721121 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -296.663451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.663451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.663451 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.352 local terms energy: -113.621086 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -16.278 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -230.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.144515 (E_RNA) where: Base-Base interactions energy: -126.541 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.315 local terms energy: -103.289281 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -20.701 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -115.088898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088898 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -25.577 Base-Backbone interact. energy: 0.111 local terms energy: -80.423923 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -0.235 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -134.079365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.079365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.079365 (E_RNA) where: Base-Base interactions energy: -50.801 where: short stacking energy: -46.501 Base-Backbone interact. energy: 0.382 local terms energy: -83.659900 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -104.737050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.737050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.737050 (E_RNA) where: Base-Base interactions energy: -34.425 where: short stacking energy: -33.923 Base-Backbone interact. energy: 0.329 local terms energy: -70.640828 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -384.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731330 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.404 local terms energy: -131.293309 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -36.972 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -367.688888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.688888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688888 (E_RNA) where: Base-Base interactions energy: -243.244 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.540 local terms energy: -123.905221 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -366.409153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.409153 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.352 local terms energy: -131.383158 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.654 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -327.175417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175417 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.201 local terms energy: -119.836801 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -27.172 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -326.384913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.384913 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -86.633 Base-Backbone interact. energy: 0.506 local terms energy: -119.668136 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -284.062225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.062225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062225 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.315 local terms energy: -103.794541 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -228.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.853160 (E_RNA) where: Base-Base interactions energy: -135.146 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.621 local terms energy: -93.086461 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -132.763488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.763488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.763488 (E_RNA) where: Base-Base interactions energy: -56.649 where: short stacking energy: -36.023 Base-Backbone interact. energy: -0.403 local terms energy: -75.710945 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -120.531275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.531275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.531275 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -21.132 Base-Backbone interact. energy: -0.937 local terms energy: -82.306572 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: 6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -117.437480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.437480 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.870 local terms energy: -77.376991 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.701 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -384.984672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.984672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.984672 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -103.768 Base-Backbone interact. energy: -1.007 local terms energy: -139.558072 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -34.101 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -363.786750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786750 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.093 local terms energy: -126.615922 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -361.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.091775 (E_RNA) where: Base-Base interactions energy: -237.662 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.645 local terms energy: -122.784736 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -333.618689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.618689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.618689 (E_RNA) where: Base-Base interactions energy: -208.874 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.473 local terms energy: -124.271602 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -298.142149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.142149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.142149 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -78.774 Base-Backbone interact. energy: 1.234 local terms energy: -101.809252 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -336.462028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.462028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.462028 (E_RNA) where: Base-Base interactions energy: -205.720 where: short stacking energy: -81.317 Base-Backbone interact. energy: -1.132 local terms energy: -129.610829 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -28.788 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -272.907681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.907681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.907681 (E_RNA) where: Base-Base interactions energy: -178.796 where: short stacking energy: -76.471 Base-Backbone interact. energy: -1.875 local terms energy: -92.236369 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -15.302 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: 186 Temperature: 1.250000 Total energy: -126.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.965634 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -20.009 Base-Backbone interact. energy: -0.477 local terms energy: -81.652533 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -118.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618859 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.819 local terms energy: -71.784490 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -0.914 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -116.334591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.334591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.334591 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -35.870 Base-Backbone interact. energy: 0.194 local terms energy: -80.658110 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -391.164651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164651 (E_RNA) where: Base-Base interactions energy: -253.217 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.986 local terms energy: -136.962240 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -35.730 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -384.580880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.580880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.580880 (E_RNA) where: Base-Base interactions energy: -254.245 where: short stacking energy: -110.660 Base-Backbone interact. energy: 1.444 local terms energy: -131.779670 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -353.162024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.162024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.162024 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -101.590 Base-Backbone interact. energy: -0.051 local terms energy: -126.590035 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -32.788 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -319.900992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.900992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.900992 (E_RNA) where: Base-Base interactions energy: -194.957 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.956 local terms energy: -123.988192 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -307.134915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.134915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.134915 (E_RNA) where: Base-Base interactions energy: -193.278 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.042 local terms energy: -113.815250 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -293.892789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892789 (E_RNA) where: Base-Base interactions energy: -182.888 where: short stacking energy: -83.074 Base-Backbone interact. energy: 0.026 local terms energy: -111.031231 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -281.023208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023208 (E_RNA) where: Base-Base interactions energy: -159.526 where: short stacking energy: -80.003 Base-Backbone interact. energy: -1.254 local terms energy: -120.243119 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -132.155632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.155632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.155632 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.522 local terms energy: -94.065203 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.226 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -138.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.908232 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -43.129 Base-Backbone interact. energy: -0.180 local terms energy: -90.316840 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -5.577 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -127.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471445 (E_RNA) where: Base-Base interactions energy: -48.637 where: short stacking energy: -24.620 Base-Backbone interact. energy: -0.166 local terms energy: -78.668264 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -16.811 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -388.962888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.962888 (E_RNA) where: Base-Base interactions energy: -266.805 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.392 local terms energy: -121.765265 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -371.359654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.359654 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.883 local terms energy: -119.407246 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -349.650160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.650160 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.094 local terms energy: -120.891124 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -330.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.313088 (E_RNA) where: Base-Base interactions energy: -219.967 where: short stacking energy: -95.042 Base-Backbone interact. energy: 0.467 local terms energy: -110.813431 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -27.866 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -298.895049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.895049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.895049 (E_RNA) where: Base-Base interactions energy: -183.747 where: short stacking energy: -80.437 Base-Backbone interact. energy: -0.252 local terms energy: -114.896186 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -21.663 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -290.497968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.497968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.497968 (E_RNA) where: Base-Base interactions energy: -173.114 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.768 local terms energy: -116.615809 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -276.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.194485 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.113 local terms energy: -114.605069 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -19.744 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -125.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.694669 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -34.326 Base-Backbone interact. energy: -1.760 local terms energy: -78.909177 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: 6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -122.521525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.521525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.521525 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -45.674 Base-Backbone interact. energy: 0.759 local terms energy: -75.275373 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -5.340 flat angles P-C4'-P energy: -16.533 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -119.504608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.504608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.504608 (E_RNA) where: Base-Base interactions energy: -40.965 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.532 local terms energy: -78.007889 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -391.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967461 (E_RNA) where: Base-Base interactions energy: -252.837 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.397 local terms energy: -138.734007 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.542 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: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -370.895906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895906 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.118 local terms energy: -128.604842 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.899 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -365.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945901 (E_RNA) where: Base-Base interactions energy: -242.776 where: short stacking energy: -105.949 Base-Backbone interact. energy: -0.254 local terms energy: -122.915373 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -320.076722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.076722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.076722 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.159 local terms energy: -118.284876 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -333.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914103 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.193 local terms energy: -114.917704 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -308.161251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.161251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.161251 (E_RNA) where: Base-Base interactions energy: -204.882 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.658 local terms energy: -102.621170 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -319.362192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.362192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.362192 (E_RNA) where: Base-Base interactions energy: -208.126 where: short stacking energy: -89.615 Base-Backbone interact. energy: -0.095 local terms energy: -111.141970 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -23.916 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -122.306929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.306929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.306929 (E_RNA) where: Base-Base interactions energy: -48.761 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.610 local terms energy: -72.935791 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -4.130 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -118.165657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.165657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.165657 (E_RNA) where: Base-Base interactions energy: -43.253 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.130 local terms energy: -74.783411 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -119.377011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.377011 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -27.624 Base-Backbone interact. energy: 0.577 local terms energy: -79.881917 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -400.373495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.373495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.373495 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -108.763 Base-Backbone interact. energy: -0.290 local terms energy: -133.822214 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -356.192851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.192851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.192851 (E_RNA) where: Base-Base interactions energy: -236.654 where: short stacking energy: -100.627 Base-Backbone interact. energy: 0.971 local terms energy: -120.509310 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -373.732337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.732337 (E_RNA) where: Base-Base interactions energy: -253.065 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.018 local terms energy: -120.649463 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -36.001 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -309.703158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.703158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.703158 (E_RNA) where: Base-Base interactions energy: -193.918 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.111 local terms energy: -115.674613 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -321.850328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.850328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850328 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -97.587 Base-Backbone interact. energy: -0.089 local terms energy: -118.260454 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -29.153 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: 190 Temperature: 1.150000 Total energy: -289.317778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.317778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.317778 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.174 local terms energy: -100.710252 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -21.117 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: 190 Temperature: 1.200000 Total energy: -292.131971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.131971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.131971 (E_RNA) where: Base-Base interactions energy: -191.137 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.603 local terms energy: -100.391859 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -137.836981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.836981 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -46.226 Base-Backbone interact. energy: 0.500 local terms energy: -94.102532 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -110.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.532112 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.422 local terms energy: -79.098886 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: 1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -114.607872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.607872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.607872 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -33.689 Base-Backbone interact. energy: 3.619 local terms energy: -83.205073 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -406.348903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.348903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.348903 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -110.213 Base-Backbone interact. energy: 0.596 local terms energy: -130.760951 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -360.159600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.159600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159600 (E_RNA) where: Base-Base interactions energy: -233.033 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.113 local terms energy: -127.012722 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -363.427700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.427700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.427700 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -105.975 Base-Backbone interact. energy: 0.408 local terms energy: -123.050297 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -27.771 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: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -330.360454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360454 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -93.617 Base-Backbone interact. energy: -1.131 local terms energy: -119.513531 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -28.780 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -288.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.923016 (E_RNA) where: Base-Base interactions energy: -177.617 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.262 local terms energy: -111.043489 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -289.927947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.927947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.927947 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -87.627 Base-Backbone interact. energy: 0.601 local terms energy: -110.997346 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -283.505848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.505848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.505848 (E_RNA) where: Base-Base interactions energy: -178.411 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.167 local terms energy: -104.927847 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.933 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -135.723830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.723830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.723830 (E_RNA) where: Base-Base interactions energy: -39.331 where: short stacking energy: -37.668 Base-Backbone interact. energy: 2.262 local terms energy: -98.654289 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -127.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.113019 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.539 local terms energy: -71.033496 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -0.048 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -112.566734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.566734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.566734 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.367 local terms energy: -74.145081 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -409.414150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.414150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.414150 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.387 local terms energy: -132.723356 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -357.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519497 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.098 local terms energy: -124.436423 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -372.914657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.914657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.914657 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -106.109 Base-Backbone interact. energy: -1.103 local terms energy: -133.674717 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -342.120313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.120313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.120313 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -96.477 Base-Backbone interact. energy: -0.319 local terms energy: -127.483312 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -28.237 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -285.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217634 (E_RNA) where: Base-Base interactions energy: -187.356 where: short stacking energy: -70.810 Base-Backbone interact. energy: 0.489 local terms energy: -98.350007 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -284.461836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.461836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.461836 (E_RNA) where: Base-Base interactions energy: -167.952 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.391 local terms energy: -116.118972 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -22.618 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -300.776032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.776032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.776032 (E_RNA) where: Base-Base interactions energy: -183.742 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.176 local terms energy: -116.857717 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -25.989 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -125.555560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.555560 (E_RNA) where: Base-Base interactions energy: -48.483 where: short stacking energy: -41.132 Base-Backbone interact. energy: -1.230 local terms energy: -75.842296 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -124.561524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.561524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.561524 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.152 local terms energy: -76.543629 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -115.705285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.705285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.705285 (E_RNA) where: Base-Base interactions energy: -55.796 where: short stacking energy: -50.512 Base-Backbone interact. energy: 1.717 local terms energy: -61.625340 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -390.343349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.343349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.343349 (E_RNA) where: Base-Base interactions energy: -262.817 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.224 local terms energy: -127.302783 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -368.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209488 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -93.555 Base-Backbone interact. energy: 0.840 local terms energy: -129.692841 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -30.098 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -365.182106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.182106 (E_RNA) where: Base-Base interactions energy: -230.295 where: short stacking energy: -101.426 Base-Backbone interact. energy: -1.368 local terms energy: -133.518985 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -294.992910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.992910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.992910 (E_RNA) where: Base-Base interactions energy: -185.379 where: short stacking energy: -78.863 Base-Backbone interact. energy: 0.567 local terms energy: -110.180644 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -21.958 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -323.166756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.166756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.166756 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -81.488 Base-Backbone interact. energy: 0.388 local terms energy: -114.217243 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -304.560269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.560269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.560269 (E_RNA) where: Base-Base interactions energy: -195.986 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.888 local terms energy: -107.686182 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -18.648 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -285.769254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.769254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.769254 (E_RNA) where: Base-Base interactions energy: -186.930 where: short stacking energy: -90.106 Base-Backbone interact. energy: -0.142 local terms energy: -98.697274 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -150.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.037219 (E_RNA) where: Base-Base interactions energy: -52.672 where: short stacking energy: -41.731 Base-Backbone interact. energy: -0.338 local terms energy: -97.027810 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -134.202907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.202907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202907 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -38.859 Base-Backbone interact. energy: 1.473 local terms energy: -93.090417 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -5.432 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -118.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.071736 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -31.448 Base-Backbone interact. energy: -0.794 local terms energy: -79.564546 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -2.648 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -376.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089119 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -87.804 Base-Backbone interact. energy: -1.928 local terms energy: -126.571754 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -372.914584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.914584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.914584 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.518 local terms energy: -128.818610 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -360.741723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.741723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.741723 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.153 local terms energy: -124.338214 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -317.297535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297535 (E_RNA) where: Base-Base interactions energy: -201.344 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.732 local terms energy: -115.220865 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -25.990 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -300.280469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.280469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.280469 (E_RNA) where: Base-Base interactions energy: -181.934 where: short stacking energy: -84.707 Base-Backbone interact. energy: 0.635 local terms energy: -118.982223 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.320 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -294.779690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.779690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.779690 (E_RNA) where: Base-Base interactions energy: -180.493 where: short stacking energy: -84.090 Base-Backbone interact. energy: 1.573 local terms energy: -115.859484 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -286.991531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.991531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.991531 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.293 local terms energy: -100.362887 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -17.884 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -125.106278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.106278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.106278 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -27.279 Base-Backbone interact. energy: 1.226 local terms energy: -89.892111 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -129.375359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.375359 (E_RNA) where: Base-Base interactions energy: -55.842 where: short stacking energy: -35.230 Base-Backbone interact. energy: 0.209 local terms energy: -73.742231 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -115.942324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.942324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.942324 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -40.802 Base-Backbone interact. energy: 0.118 local terms energy: -69.402301 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 1.288 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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -370.239560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.239560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.239560 (E_RNA) where: Base-Base interactions energy: -238.994 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.231 local terms energy: -131.014712 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -381.950500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.950500 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -115.308 Base-Backbone interact. energy: -1.898 local terms energy: -132.702889 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -37.481 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -350.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619958 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.141 local terms energy: -127.170215 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -314.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.167065 (E_RNA) where: Base-Base interactions energy: -188.757 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.016 local terms energy: -125.394432 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -26.618 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: 195 Temperature: 1.100000 Total energy: -299.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194624 (E_RNA) where: Base-Base interactions energy: -183.510 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.321 local terms energy: -115.363287 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -307.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.949197 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -85.752 Base-Backbone interact. energy: -1.028 local terms energy: -116.869235 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -285.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.054014 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.556 local terms energy: -102.024318 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -137.992525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.992525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.992525 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.612 local terms energy: -78.187772 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -1.582 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -123.876484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.876484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.876484 (E_RNA) where: Base-Base interactions energy: -46.456 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.564 local terms energy: -76.855709 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -111.497102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.497102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.497102 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -26.951 Base-Backbone interact. energy: -1.442 local terms energy: -82.415106 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -388.239795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239795 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -118.176 Base-Backbone interact. energy: -1.073 local terms energy: -128.234045 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.509 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -377.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118031 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.427 local terms energy: -131.691255 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -327.358541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.358541 (E_RNA) where: Base-Base interactions energy: -202.030 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.232 local terms energy: -125.096656 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.606 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -346.592999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.592999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.592999 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -99.605 Base-Backbone interact. energy: -0.033 local terms energy: -116.860975 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -302.737588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.737588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.737588 (E_RNA) where: Base-Base interactions energy: -189.973 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.138 local terms energy: -112.625765 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -277.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173403 (E_RNA) where: Base-Base interactions energy: -165.978 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.167 local terms energy: -111.028502 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -285.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.069196 (E_RNA) where: Base-Base interactions energy: -179.742 where: short stacking energy: -72.948 Base-Backbone interact. energy: -0.280 local terms energy: -105.047995 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -135.497554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.497554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.497554 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.493 local terms energy: -82.450986 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -125.685468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.685468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.685468 (E_RNA) where: Base-Base interactions energy: -47.668 where: short stacking energy: -26.588 Base-Backbone interact. energy: 2.501 local terms energy: -80.518081 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -110.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.330696 (E_RNA) where: Base-Base interactions energy: -33.196 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.511 local terms energy: -76.623082 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -392.026315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026315 (E_RNA) where: Base-Base interactions energy: -251.513 where: short stacking energy: -108.255 Base-Backbone interact. energy: -1.006 local terms energy: -139.506767 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -367.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125047 (E_RNA) where: Base-Base interactions energy: -239.800 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.402 local terms energy: -126.922925 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -330.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.793442 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.084 local terms energy: -124.470732 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -29.474 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -347.367871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.367871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.367871 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -87.986 Base-Backbone interact. energy: -0.258 local terms energy: -118.777144 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -306.035796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.035796 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.333 local terms energy: -119.392028 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -29.277 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -301.419418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.419418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.419418 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -88.215 Base-Backbone interact. energy: 0.402 local terms energy: -122.657899 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -31.861 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: 197 Temperature: 1.200000 Total energy: -281.267616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.267616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.267616 (E_RNA) where: Base-Base interactions energy: -167.811 where: short stacking energy: -80.143 Base-Backbone interact. energy: 1.698 local terms energy: -115.154468 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -22.799 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -156.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.144147 (E_RNA) where: Base-Base interactions energy: -65.793 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.963 local terms energy: -89.388325 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.255 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -127.925427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.925427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.925427 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -32.198 Base-Backbone interact. energy: 2.077 local terms energy: -88.085271 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: 1.709 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -107.688531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688531 (E_RNA) where: Base-Base interactions energy: -27.020 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.422 local terms energy: -80.246782 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -386.454482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.454482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.454482 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -118.456 Base-Backbone interact. energy: 0.879 local terms energy: -139.170134 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -34.114 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -384.420860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.420860 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.349 local terms energy: -129.023863 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -354.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.209727 (E_RNA) where: Base-Base interactions energy: -215.311 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.952 local terms energy: -137.946490 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -324.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834003 (E_RNA) where: Base-Base interactions energy: -200.694 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.039 local terms energy: -124.100464 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -294.635551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.635551 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.213 local terms energy: -115.589163 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -25.932 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -285.992822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.992822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.992822 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -73.455 Base-Backbone interact. energy: -1.073 local terms energy: -109.076846 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -19.478 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: 198 Temperature: 1.200000 Total energy: -277.707444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.707444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.707444 (E_RNA) where: Base-Base interactions energy: -173.863 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.170 local terms energy: -103.674859 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -127.136847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.136847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136847 (E_RNA) where: Base-Base interactions energy: -28.803 where: short stacking energy: -28.236 Base-Backbone interact. energy: -0.664 local terms energy: -97.670245 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -132.457875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.457875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.457875 (E_RNA) where: Base-Base interactions energy: -45.230 where: short stacking energy: -45.014 Base-Backbone interact. energy: 0.347 local terms energy: -87.574729 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -116.806815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806815 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -25.542 Base-Backbone interact. energy: 1.935 local terms energy: -76.659823 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -385.052382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.052382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.052382 (E_RNA) where: Base-Base interactions energy: -254.823 where: short stacking energy: -104.596 Base-Backbone interact. energy: 0.557 local terms energy: -130.785934 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -379.029108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029108 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -106.779 Base-Backbone interact. energy: 0.024 local terms energy: -132.622840 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -34.649 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: 199 Temperature: 1.000000 Total energy: -355.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.720825 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -97.869 Base-Backbone interact. energy: 1.027 local terms energy: -115.658557 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -316.781584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.781584 (E_RNA) where: Base-Base interactions energy: -189.477 where: short stacking energy: -84.357 Base-Backbone interact. energy: 2.019 local terms energy: -129.323612 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.631 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -301.740072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.740072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.740072 (E_RNA) where: Base-Base interactions energy: -173.309 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.337 local terms energy: -128.094340 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -21.586 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -283.585000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.585000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.585000 (E_RNA) where: Base-Base interactions energy: -174.899 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.222 local terms energy: -108.463575 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.917 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -256.950144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.950144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.950144 (E_RNA) where: Base-Base interactions energy: -154.317 where: short stacking energy: -60.480 Base-Backbone interact. energy: 0.876 local terms energy: -103.509139 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -117.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.723615 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -24.058 Base-Backbone interact. energy: -0.453 local terms energy: -68.888767 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: 4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -118.612282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.612282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.612282 (E_RNA) where: Base-Base interactions energy: -32.249 where: short stacking energy: -32.249 Base-Backbone interact. energy: -0.349 local terms energy: -86.014081 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -117.070525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.070525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.070525 (E_RNA) where: Base-Base interactions energy: -45.300 where: short stacking energy: -42.782 Base-Backbone interact. energy: -1.658 local terms energy: -70.112200 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -382.460155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.460155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.460155 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.455 local terms energy: -120.413312 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -33.572 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: 200 Temperature: 0.950000 Total energy: -370.935561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935561 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.278 local terms energy: -134.828362 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -369.162950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.162950 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -87.364 Base-Backbone interact. energy: 0.816 local terms energy: -128.104067 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -23.908 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -317.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299954 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.098 local terms energy: -120.806463 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -297.645005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.645005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645005 (E_RNA) where: Base-Base interactions energy: -177.929 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.105 local terms energy: -119.610756 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -242.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695889 (E_RNA) where: Base-Base interactions energy: -140.508 where: short stacking energy: -50.817 Base-Backbone interact. energy: 2.390 local terms energy: -104.577312 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -14.873 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -287.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.843964 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.108 local terms energy: -112.123693 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -129.054184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.054184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.054184 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.946 local terms energy: -82.283446 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -14.177 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -117.820822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.820822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.820822 (E_RNA) where: Base-Base interactions energy: -35.946 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.668 local terms energy: -81.206314 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: 3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -113.236597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236597 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.588 local terms energy: -74.171551 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -394.500092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.500092 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -102.640 Base-Backbone interact. energy: 0.759 local terms energy: -130.791205 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -367.241240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.241240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.241240 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -97.323 Base-Backbone interact. energy: 0.041 local terms energy: -129.550135 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -354.997357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.997357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.997357 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.264 local terms energy: -117.181835 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -319.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.155484 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.062 local terms energy: -117.798110 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -306.727790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.727790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727790 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.086 local terms energy: -116.051140 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -288.689345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.689345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.689345 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -82.194 Base-Backbone interact. energy: -0.061 local terms energy: -117.935012 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.652 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: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -263.705174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.705174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.705174 (E_RNA) where: Base-Base interactions energy: -151.736 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.412 local terms energy: -111.556506 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -130.190970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.190970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.190970 (E_RNA) where: Base-Base interactions energy: -51.425 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.355 local terms energy: -78.411423 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -120.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.879312 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -32.065 Base-Backbone interact. energy: -1.100 local terms energy: -77.588331 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: 1.579 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -128.330381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.330381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.330381 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.202 local terms energy: -80.731582 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -385.059767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.059767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059767 (E_RNA) where: Base-Base interactions energy: -257.488 where: short stacking energy: -111.226 Base-Backbone interact. energy: 1.043 local terms energy: -128.615038 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -370.148743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.148743 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.444 local terms energy: -130.221721 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.075 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -356.019941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019941 (E_RNA) where: Base-Base interactions energy: -227.367 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.117 local terms energy: -128.535142 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.091 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -311.996385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.996385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.996385 (E_RNA) where: Base-Base interactions energy: -205.435 where: short stacking energy: -87.448 Base-Backbone interact. energy: -1.020 local terms energy: -105.541587 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -301.708289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.708289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.708289 (E_RNA) where: Base-Base interactions energy: -182.990 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.282 local terms energy: -118.436640 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -25.255 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -292.350007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.350007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.350007 (E_RNA) where: Base-Base interactions energy: -187.288 where: short stacking energy: -81.271 Base-Backbone interact. energy: -0.231 local terms energy: -104.831036 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.807 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -253.800823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.800823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.800823 (E_RNA) where: Base-Base interactions energy: -149.672 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.706 local terms energy: -103.422958 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -118.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.370639 (E_RNA) where: Base-Base interactions energy: -28.365 where: short stacking energy: -23.098 Base-Backbone interact. energy: -0.642 local terms energy: -89.363882 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -0.012 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -129.610885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610885 (E_RNA) where: Base-Base interactions energy: -45.183 where: short stacking energy: -39.928 Base-Backbone interact. energy: -0.131 local terms energy: -84.296984 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.106231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.106231 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -27.953 Base-Backbone interact. energy: 1.436 local terms energy: -78.307463 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -387.126981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.126981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126981 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.252 local terms energy: -137.631527 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -369.114918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.114918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114918 (E_RNA) where: Base-Base interactions energy: -239.297 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.172 local terms energy: -129.645352 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -370.068590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068590 (E_RNA) where: Base-Base interactions energy: -234.950 where: short stacking energy: -107.235 Base-Backbone interact. energy: -1.967 local terms energy: -133.151602 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -35.407 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -304.418825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.418825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418825 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.087 local terms energy: -119.561695 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -306.189068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.189068 (E_RNA) where: Base-Base interactions energy: -189.131 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.398 local terms energy: -116.660182 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -30.670 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -301.175085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.175085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.175085 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -86.677 Base-Backbone interact. energy: -0.250 local terms energy: -116.158390 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -23.329 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -224.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.943539 (E_RNA) where: Base-Base interactions energy: -121.577 where: short stacking energy: -55.335 Base-Backbone interact. energy: -1.693 local terms energy: -101.673326 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -12.845 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -134.020847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.020847 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -30.290 Base-Backbone interact. energy: -0.681 local terms energy: -97.892313 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -122.523900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.523900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.523900 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -35.865 Base-Backbone interact. energy: 0.272 local terms energy: -80.257682 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -127.048217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.048217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.048217 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -33.938 Base-Backbone interact. energy: 0.042 local terms energy: -86.831396 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -386.182549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.182549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.182549 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.100 local terms energy: -140.142295 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -40.123 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -346.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407719 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -98.112 Base-Backbone interact. energy: -0.483 local terms energy: -136.659458 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -371.214838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.214838 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -90.313 Base-Backbone interact. energy: -1.036 local terms energy: -122.839405 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -320.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.281856 (E_RNA) where: Base-Base interactions energy: -194.618 where: short stacking energy: -97.163 Base-Backbone interact. energy: 0.195 local terms energy: -125.859420 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -25.007 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -301.703034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.703034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.703034 (E_RNA) where: Base-Base interactions energy: -179.540 where: short stacking energy: -92.717 Base-Backbone interact. energy: -0.857 local terms energy: -121.305942 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -298.788068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.788068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.788068 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.447 local terms energy: -119.223710 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -241.202338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.202338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202338 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -66.951 Base-Backbone interact. energy: 0.319 local terms energy: -105.492237 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -16.281 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -136.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.083810 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -37.489 Base-Backbone interact. energy: -1.022 local terms energy: -93.982928 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -6.079 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -123.665578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.665578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.665578 (E_RNA) where: Base-Base interactions energy: -40.622 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.183 local terms energy: -82.860812 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -148.899660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.899660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.899660 (E_RNA) where: Base-Base interactions energy: -74.644 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.409 local terms energy: -73.845973 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -4.531 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -392.342111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.342111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342111 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.035 local terms energy: -139.389130 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -355.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587309 (E_RNA) where: Base-Base interactions energy: -232.671 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.341 local terms energy: -122.574942 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -26.512 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -326.802897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.802897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.802897 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.185 local terms energy: -120.930116 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -325.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.106903 (E_RNA) where: Base-Base interactions energy: -198.550 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.126 local terms energy: -126.431116 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -302.064557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.064557 (E_RNA) where: Base-Base interactions energy: -187.781 where: short stacking energy: -83.686 Base-Backbone interact. energy: 0.058 local terms energy: -114.341723 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -297.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.700596 (E_RNA) where: Base-Base interactions energy: -178.077 where: short stacking energy: -79.734 Base-Backbone interact. energy: 0.004 local terms energy: -119.627972 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -259.235657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.235657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.235657 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -68.828 Base-Backbone interact. energy: 2.709 local terms energy: -89.527478 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -161.307417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.307417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.307417 (E_RNA) where: Base-Base interactions energy: -75.583 where: short stacking energy: -33.178 Base-Backbone interact. energy: 0.299 local terms energy: -86.023366 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -127.324871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.324871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.324871 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.842 local terms energy: -78.899077 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -7.837 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -122.157239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.157239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.157239 (E_RNA) where: Base-Base interactions energy: -43.778 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.506 local terms energy: -77.872993 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -399.436819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.436819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.436819 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.706 local terms energy: -133.403667 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -366.694970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694970 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.519 local terms energy: -136.346967 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.094 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -332.822333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.822333 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.098 local terms energy: -129.253631 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -35.664 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -328.106223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.106223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.106223 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.088 local terms energy: -123.402681 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -307.361020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.361020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.361020 (E_RNA) where: Base-Base interactions energy: -186.653 where: short stacking energy: -92.634 Base-Backbone interact. energy: 0.438 local terms energy: -121.146136 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -295.016289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.016289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.016289 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.365 local terms energy: -118.712326 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -273.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.676128 (E_RNA) where: Base-Base interactions energy: -163.396 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.149 local terms energy: -110.131140 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -130.621201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.621201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.621201 (E_RNA) where: Base-Base interactions energy: -57.701 where: short stacking energy: -22.711 Base-Backbone interact. energy: -0.055 local terms energy: -72.865469 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -129.578204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.578204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.578204 (E_RNA) where: Base-Base interactions energy: -46.051 where: short stacking energy: -44.659 Base-Backbone interact. energy: -0.461 local terms energy: -83.066195 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -4.003 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -115.437459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.437459 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -21.892 Base-Backbone interact. energy: -1.514 local terms energy: -77.366546 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: 2.759 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -399.754011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.754011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.754011 (E_RNA) where: Base-Base interactions energy: -263.697 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.730 local terms energy: -135.327427 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -33.193 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -369.083728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083728 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.255 local terms energy: -125.523836 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -26.243 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -316.306464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.306464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.306464 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.115 local terms energy: -119.570214 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -31.398 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -317.768517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.768517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.768517 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.016 local terms energy: -132.275324 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -324.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.051886 (E_RNA) where: Base-Base interactions energy: -202.912 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.211 local terms energy: -120.928843 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -297.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.838850 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.128 local terms energy: -108.435265 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -289.985257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.985257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.985257 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.516 local terms energy: -108.409239 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -132.980658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.980658 (E_RNA) where: Base-Base interactions energy: -56.310 where: short stacking energy: -26.693 Base-Backbone interact. energy: 1.701 local terms energy: -78.371425 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 10.624 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -119.678780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.678780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.678780 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -27.142 Base-Backbone interact. energy: -1.819 local terms energy: -75.294329 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -125.849164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.849164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.849164 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -30.585 Base-Backbone interact. energy: -0.906 local terms energy: -75.377215 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -385.568803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568803 (E_RNA) where: Base-Base interactions energy: -245.395 where: short stacking energy: -96.647 Base-Backbone interact. energy: -1.171 local terms energy: -139.002946 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -379.902657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.902657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.902657 (E_RNA) where: Base-Base interactions energy: -241.036 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.195 local terms energy: -138.671761 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -322.160661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160661 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.097 local terms energy: -122.837355 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -306.746044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.746044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.746044 (E_RNA) where: Base-Base interactions energy: -187.694 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.643 local terms energy: -118.408270 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -318.354659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.354659 (E_RNA) where: Base-Base interactions energy: -206.046 where: short stacking energy: -95.289 Base-Backbone interact. energy: 0.276 local terms energy: -112.584298 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -274.901622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.901622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.901622 (E_RNA) where: Base-Base interactions energy: -172.004 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.896 local terms energy: -102.001280 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -22.556 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: 208 Temperature: 1.200000 Total energy: -280.756857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.756857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.756857 (E_RNA) where: Base-Base interactions energy: -167.666 where: short stacking energy: -77.476 Base-Backbone interact. energy: -0.600 local terms energy: -112.491781 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -124.773728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.773728 (E_RNA) where: Base-Base interactions energy: -35.312 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.952 local terms energy: -88.509112 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -153.979979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.979979 (E_RNA) where: Base-Base interactions energy: -76.931 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.171 local terms energy: -76.878820 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -129.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.225488 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.154 local terms energy: -61.138273 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -375.951252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.951252 (E_RNA) where: Base-Base interactions energy: -250.512 where: short stacking energy: -106.786 Base-Backbone interact. energy: -0.697 local terms energy: -124.742291 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -394.220414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.220414 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.297 local terms energy: -133.687463 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -30.725 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -325.282100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282100 (E_RNA) where: Base-Base interactions energy: -196.840 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.126 local terms energy: -128.316489 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -320.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.933211 (E_RNA) where: Base-Base interactions energy: -198.878 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.351 local terms energy: -121.704740 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -30.646 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -306.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.379469 (E_RNA) where: Base-Base interactions energy: -188.583 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.270 local terms energy: -117.527149 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -282.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.739278 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.066 local terms energy: -108.993238 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -22.200 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -272.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912660 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -72.184 Base-Backbone interact. energy: -1.766 local terms energy: -100.746370 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -116.312968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.312968 (E_RNA) where: Base-Base interactions energy: -31.506 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.445 local terms energy: -84.362466 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -137.548621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.548621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.548621 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -39.065 Base-Backbone interact. energy: -0.027 local terms energy: -91.010496 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.191006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.191006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.191006 (E_RNA) where: Base-Base interactions energy: -39.204 where: short stacking energy: -30.645 Base-Backbone interact. energy: 0.665 local terms energy: -76.652458 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -398.038955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.038955 (E_RNA) where: Base-Base interactions energy: -261.970 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.268 local terms energy: -135.801606 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -377.191848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.191848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.191848 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.607 local terms energy: -124.638204 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -29.342 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -313.764221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.764221 (E_RNA) where: Base-Base interactions energy: -194.040 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.149 local terms energy: -119.575157 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -314.247579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.247579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.247579 (E_RNA) where: Base-Base interactions energy: -192.109 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.093 local terms energy: -122.045122 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -23.336 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -315.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011285 (E_RNA) where: Base-Base interactions energy: -197.907 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.320 local terms energy: -116.783923 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -24.563 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -298.325199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.325199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325199 (E_RNA) where: Base-Base interactions energy: -181.644 where: short stacking energy: -89.659 Base-Backbone interact. energy: 0.308 local terms energy: -116.988442 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -279.311098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311098 (E_RNA) where: Base-Base interactions energy: -172.008 where: short stacking energy: -78.534 Base-Backbone interact. energy: 0.469 local terms energy: -107.771897 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -128.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147853 (E_RNA) where: Base-Base interactions energy: -44.366 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.249 local terms energy: -83.533149 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -139.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.942703 (E_RNA) where: Base-Base interactions energy: -66.646 where: short stacking energy: -35.033 Base-Backbone interact. energy: 1.205 local terms energy: -74.501759 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: 9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -110.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.027651 (E_RNA) where: Base-Base interactions energy: -29.328 where: short stacking energy: -25.051 Base-Backbone interact. energy: 0.769 local terms energy: -81.467998 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -14.684 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -382.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585482 (E_RNA) where: Base-Base interactions energy: -246.953 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.578 local terms energy: -135.054125 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -382.447571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.447571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.447571 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.308 local terms energy: -128.911544 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -35.254 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -318.218442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.218442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218442 (E_RNA) where: Base-Base interactions energy: -190.565 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.061 local terms energy: -127.592850 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -30.019 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -314.888459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.888459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.888459 (E_RNA) where: Base-Base interactions energy: -185.785 where: short stacking energy: -87.877 Base-Backbone interact. energy: 0.426 local terms energy: -129.528945 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.091 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -297.015729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.015729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.015729 (E_RNA) where: Base-Base interactions energy: -180.761 where: short stacking energy: -78.869 Base-Backbone interact. energy: -1.270 local terms energy: -114.984401 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -294.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.365044 (E_RNA) where: Base-Base interactions energy: -190.978 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.210 local terms energy: -103.177183 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -287.808784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.808784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808784 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -69.712 Base-Backbone interact. energy: -1.272 local terms energy: -121.723497 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -123.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.688305 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -21.626 Base-Backbone interact. energy: -0.575 local terms energy: -86.994440 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.886 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -109.622536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.622536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.622536 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.636 local terms energy: -69.836013 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -117.844983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.844983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.844983 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.056 local terms energy: -75.248161 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -393.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.362165 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.340 local terms energy: -138.585261 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -378.732363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.732363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.732363 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.242 local terms energy: -121.426002 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.815 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -346.124778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.124778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.124778 (E_RNA) where: Base-Base interactions energy: -226.846 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.205 local terms energy: -119.072979 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -319.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.935443 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.734 local terms energy: -118.020518 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -30.558 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -309.773929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773929 (E_RNA) where: Base-Base interactions energy: -178.726 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.167 local terms energy: -130.881135 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -286.040227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.040227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.040227 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.137 local terms energy: -107.947441 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -279.783233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783233 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.017 local terms energy: -116.400002 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -19.600 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -122.631086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.631086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.631086 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.764 local terms energy: -77.321100 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -119.557102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.557102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.557102 (E_RNA) where: Base-Base interactions energy: -30.900 where: short stacking energy: -24.845 Base-Backbone interact. energy: -0.472 local terms energy: -88.185663 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -129.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.201844 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.311 local terms energy: -80.510042 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -2.655 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -392.965456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.965456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.965456 (E_RNA) where: Base-Base interactions energy: -260.576 where: short stacking energy: -113.903 Base-Backbone interact. energy: 0.537 local terms energy: -132.925917 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -364.480643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.480643 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -94.304 Base-Backbone interact. energy: -0.036 local terms energy: -113.763844 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -351.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.059425 (E_RNA) where: Base-Base interactions energy: -233.191 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.255 local terms energy: -117.613723 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -12.761 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -324.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.540799 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -99.084 Base-Backbone interact. energy: 0.931 local terms energy: -120.712938 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.972 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -291.558281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.558281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.558281 (E_RNA) where: Base-Base interactions energy: -178.505 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.458 local terms energy: -112.595344 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -25.448 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -292.564171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.564171 (E_RNA) where: Base-Base interactions energy: -174.166 where: short stacking energy: -77.834 Base-Backbone interact. energy: 0.666 local terms energy: -119.064600 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -26.360 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -276.151179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.151179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.151179 (E_RNA) where: Base-Base interactions energy: -176.269 where: short stacking energy: -72.942 Base-Backbone interact. energy: -0.156 local terms energy: -99.726734 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -17.649 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -144.297771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.297771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297771 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -59.043 Base-Backbone interact. energy: 0.039 local terms energy: -77.078874 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -10.027 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -118.828541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.828541 (E_RNA) where: Base-Base interactions energy: -33.970 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.804 local terms energy: -84.054988 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 2.052 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -104.855271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855271 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -21.558 Base-Backbone interact. energy: -0.249 local terms energy: -71.371183 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: 3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -402.206211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.206211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.206211 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -110.986 Base-Backbone interact. energy: -1.114 local terms energy: -150.241214 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -360.040437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.040437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.040437 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -89.491 Base-Backbone interact. energy: 0.542 local terms energy: -123.832263 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -373.277409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277409 (E_RNA) where: Base-Base interactions energy: -239.503 where: short stacking energy: -103.726 Base-Backbone interact. energy: 0.278 local terms energy: -134.051809 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -21.912 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -334.503497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503497 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.477 local terms energy: -127.393713 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.405 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: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -306.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.269933 (E_RNA) where: Base-Base interactions energy: -186.173 where: short stacking energy: -97.236 Base-Backbone interact. energy: -0.311 local terms energy: -119.785330 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.722 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -288.487462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.487462 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.254 local terms energy: -114.281100 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -288.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420200 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -82.410 Base-Backbone interact. energy: 1.363 local terms energy: -105.056272 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -18.274 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -129.058393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.058393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.058393 (E_RNA) where: Base-Base interactions energy: -50.603 where: short stacking energy: -47.092 Base-Backbone interact. energy: 4.910 local terms energy: -83.365524 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -4.552 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -118.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.330754 (E_RNA) where: Base-Base interactions energy: -34.849 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.452 local terms energy: -83.029288 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: 4.162 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -115.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.335539 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.354 local terms energy: -74.917406 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: 4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -399.497317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.497317 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.002 local terms energy: -146.191208 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -349.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.699185 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -105.041 Base-Backbone interact. energy: -0.230 local terms energy: -125.293318 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -351.150780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150780 (E_RNA) where: Base-Base interactions energy: -219.162 where: short stacking energy: -105.021 Base-Backbone interact. energy: -1.207 local terms energy: -130.781596 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -314.239179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.239179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239179 (E_RNA) where: Base-Base interactions energy: -185.610 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.106 local terms energy: -128.522979 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -29.613 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -333.816153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.816153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.816153 (E_RNA) where: Base-Base interactions energy: -207.807 where: short stacking energy: -99.844 Base-Backbone interact. energy: 0.440 local terms energy: -126.449116 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -33.358 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -287.781146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.781146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.781146 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -72.523 Base-Backbone interact. energy: 0.988 local terms energy: -116.718084 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -275.735456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.735456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.735456 (E_RNA) where: Base-Base interactions energy: -167.969 where: short stacking energy: -79.170 Base-Backbone interact. energy: 2.138 local terms energy: -109.904587 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -137.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.636586 (E_RNA) where: Base-Base interactions energy: -58.538 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.558 local terms energy: -78.540945 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -121.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.705557 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -28.599 Base-Backbone interact. energy: 0.287 local terms energy: -83.387226 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.168 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -115.790284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790284 (E_RNA) where: Base-Base interactions energy: -28.540 where: short stacking energy: -25.992 Base-Backbone interact. energy: 0.218 local terms energy: -87.468678 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.109 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -386.657783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.657783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.657783 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -112.478 Base-Backbone interact. energy: -0.283 local terms energy: -138.452071 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -371.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692843 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.148 local terms energy: -137.217985 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.682 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -319.878549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878549 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -89.152 Base-Backbone interact. energy: -0.863 local terms energy: -127.124506 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -318.191792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.191792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191792 (E_RNA) where: Base-Base interactions energy: -208.318 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.569 local terms energy: -109.304757 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -21.588 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: 216 Temperature: 1.100000 Total energy: -351.912861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.912861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.912861 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.353 local terms energy: -123.795564 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -28.412 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -288.623919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623919 (E_RNA) where: Base-Base interactions energy: -184.118 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.268 local terms energy: -104.237278 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -16.060 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -283.455860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455860 (E_RNA) where: Base-Base interactions energy: -182.889 where: short stacking energy: -86.127 Base-Backbone interact. energy: 0.819 local terms energy: -101.385942 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -16.288 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: 216 Temperature: 1.250000 Total energy: -119.427972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.427972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.427972 (E_RNA) where: Base-Base interactions energy: -53.740 where: short stacking energy: -43.471 Base-Backbone interact. energy: 0.117 local terms energy: -65.805232 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -2.160 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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -114.941603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.941603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.941603 (E_RNA) where: Base-Base interactions energy: -33.837 where: short stacking energy: -34.837 Base-Backbone interact. energy: -0.178 local terms energy: -80.927336 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -10.310 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -124.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.325421 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.512 local terms energy: -93.777701 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -3.021 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -384.613553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613553 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -111.044 Base-Backbone interact. energy: -1.108 local terms energy: -125.681930 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -359.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897683 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -93.332 Base-Backbone interact. energy: 0.090 local terms energy: -129.508060 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -327.993394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993394 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.238 local terms energy: -117.736300 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -331.782628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.782628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.782628 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -83.831 Base-Backbone interact. energy: -1.103 local terms energy: -125.622727 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -26.254 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -303.350308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.350308 (E_RNA) where: Base-Base interactions energy: -186.864 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.097 local terms energy: -116.389128 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -284.938110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.938110 (E_RNA) where: Base-Base interactions energy: -181.653 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.260 local terms energy: -103.025551 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -20.311 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -290.046394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.046394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.046394 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.062 local terms energy: -107.342600 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -128.082675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.082675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.082675 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.608 local terms energy: -81.449031 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -11.639 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -116.486033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.486033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.486033 (E_RNA) where: Base-Base interactions energy: -35.816 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.334 local terms energy: -80.335261 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: 3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -111.586006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.586006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.586006 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -35.248 Base-Backbone interact. energy: 1.049 local terms energy: -72.417732 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -374.757154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757154 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.620 local terms energy: -131.138334 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -378.580178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580178 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.018 local terms energy: -133.129989 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -336.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.063492 (E_RNA) where: Base-Base interactions energy: -208.577 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.409 local terms energy: -127.078183 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -27.032 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -353.041090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.041090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.041090 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.793 local terms energy: -127.891738 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -30.747 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -312.900679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.900679 (E_RNA) where: Base-Base interactions energy: -185.428 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.395 local terms energy: -127.077205 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -26.342 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -280.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.706682 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -71.257 Base-Backbone interact. energy: -2.049 local terms energy: -116.048925 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -305.921437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921437 (E_RNA) where: Base-Base interactions energy: -192.262 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.208 local terms energy: -113.451334 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -140.801571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.801571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.801571 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -28.777 Base-Backbone interact. energy: -1.018 local terms energy: -85.742225 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -125.680664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.680664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.680664 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -31.373 Base-Backbone interact. energy: 0.934 local terms energy: -88.224561 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -3.257 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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.661361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.661361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.661361 (E_RNA) where: Base-Base interactions energy: -30.749 where: short stacking energy: -16.138 Base-Backbone interact. energy: -0.115 local terms energy: -76.797259 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -361.768429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768429 (E_RNA) where: Base-Base interactions energy: -225.356 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.132 local terms energy: -136.281141 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -28.337 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -338.525316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.525316 (E_RNA) where: Base-Base interactions energy: -218.303 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.017 local terms energy: -120.205724 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -362.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949807 (E_RNA) where: Base-Base interactions energy: -234.184 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.666 local terms energy: -128.099292 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -33.418 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -317.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981300 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.013 local terms energy: -119.852779 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -327.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162622 (E_RNA) where: Base-Base interactions energy: -208.276 where: short stacking energy: -91.032 Base-Backbone interact. energy: 0.404 local terms energy: -119.290057 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.683 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -302.964933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.964933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.964933 (E_RNA) where: Base-Base interactions energy: -186.252 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.045 local terms energy: -116.668168 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -25.534 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -297.160474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.160474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.160474 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.322 local terms energy: -111.483466 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -124.460856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.460856 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.586 local terms energy: -89.206143 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: 2.002 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -136.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.360574 (E_RNA) where: Base-Base interactions energy: -45.459 where: short stacking energy: -45.926 Base-Backbone interact. energy: -1.434 local terms energy: -89.467058 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -9.099 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -115.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104624 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -39.794 Base-Backbone interact. energy: -0.402 local terms energy: -70.613794 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: 1.552 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -379.862810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.862810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.862810 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -103.604 Base-Backbone interact. energy: 1.468 local terms energy: -136.985654 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -343.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.868400 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -97.638 Base-Backbone interact. energy: -1.172 local terms energy: -124.572029 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -333.995202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.995202 (E_RNA) where: Base-Base interactions energy: -205.894 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.124 local terms energy: -127.976470 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -316.397676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397676 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -80.921 Base-Backbone interact. energy: -1.155 local terms energy: -104.926817 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -356.354104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354104 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.229 local terms energy: -127.504690 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -35.223 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -306.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672450 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.177 local terms energy: -121.344243 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -25.124 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -295.996321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.996321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.996321 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.142 local terms energy: -93.629231 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -124.875330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.875330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.875330 (E_RNA) where: Base-Base interactions energy: -53.796 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.054 local terms energy: -71.025303 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -0.169 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -111.070125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.070125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.070125 (E_RNA) where: Base-Base interactions energy: -34.242 where: short stacking energy: -20.557 Base-Backbone interact. energy: -1.607 local terms energy: -75.221527 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -117.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.491521 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.248 local terms energy: -81.125006 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -2.350 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -369.633729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633729 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.105 local terms energy: -129.090659 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -29.173 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -322.118100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.118100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.118100 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.297 local terms energy: -127.401699 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.147 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -336.878331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.878331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.878331 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -96.268 Base-Backbone interact. energy: 0.793 local terms energy: -132.410299 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -340.435352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.435352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.435352 (E_RNA) where: Base-Base interactions energy: -221.905 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.678 local terms energy: -117.852054 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -321.577095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.577095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.577095 (E_RNA) where: Base-Base interactions energy: -198.381 where: short stacking energy: -82.984 Base-Backbone interact. energy: -1.010 local terms energy: -122.185952 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -23.732 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -300.509559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.509559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.509559 (E_RNA) where: Base-Base interactions energy: -185.718 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.004 local terms energy: -114.787875 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.370 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -277.232091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.232091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.232091 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.483 local terms energy: -103.879607 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -167.296958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.296958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296958 (E_RNA) where: Base-Base interactions energy: -83.819 where: short stacking energy: -40.177 Base-Backbone interact. energy: 2.401 local terms energy: -85.878996 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -115.030042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.030042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.030042 (E_RNA) where: Base-Base interactions energy: -30.150 where: short stacking energy: -24.617 Base-Backbone interact. energy: -0.316 local terms energy: -84.563976 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -107.489985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.489985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489985 (E_RNA) where: Base-Base interactions energy: -30.203 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.380 local terms energy: -76.906964 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -372.205800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.205800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.205800 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.103 local terms energy: -125.054352 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -339.584608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.584608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.584608 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.765 local terms energy: -131.501434 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.666 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -345.654032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.654032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654032 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.882 local terms energy: -128.066335 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -28.490 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -318.101452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.101452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.101452 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.548 local terms energy: -118.529514 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -312.908306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.908306 (E_RNA) where: Base-Base interactions energy: -191.007 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.578 local terms energy: -121.323495 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -295.071914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.071914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.071914 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -84.196 Base-Backbone interact. energy: 0.319 local terms energy: -111.230644 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -289.625318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.625318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.625318 (E_RNA) where: Base-Base interactions energy: -182.005 where: short stacking energy: -66.516 Base-Backbone interact. energy: -1.273 local terms energy: -106.347933 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -23.298 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -127.651538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.651538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.651538 (E_RNA) where: Base-Base interactions energy: -58.131 where: short stacking energy: -25.016 Base-Backbone interact. energy: -2.065 local terms energy: -67.455525 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -119.850947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.850947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.850947 (E_RNA) where: Base-Base interactions energy: -42.166 where: short stacking energy: -26.675 Base-Backbone interact. energy: -0.907 local terms energy: -76.777565 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: 6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -112.341968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.341968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.341968 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -33.109 Base-Backbone interact. energy: 0.794 local terms energy: -74.684878 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -376.077964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.077964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.077964 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.082 local terms energy: -137.088495 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.752 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -368.703507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.703507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.703507 (E_RNA) where: Base-Base interactions energy: -247.327 where: short stacking energy: -104.770 Base-Backbone interact. energy: -0.346 local terms energy: -121.030116 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -324.321795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.321795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.321795 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -101.148 Base-Backbone interact. energy: -1.758 local terms energy: -124.807543 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -307.585884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.585884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.585884 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -88.670 Base-Backbone interact. energy: -0.138 local terms energy: -126.926203 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -306.067633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.067633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067633 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -90.441 Base-Backbone interact. energy: 0.416 local terms energy: -112.405478 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -21.814 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -297.262942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262942 (E_RNA) where: Base-Base interactions energy: -179.626 where: short stacking energy: -84.901 Base-Backbone interact. energy: 0.082 local terms energy: -117.719021 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -25.912 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: 223 Temperature: 1.200000 Total energy: -287.297573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.297573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.297573 (E_RNA) where: Base-Base interactions energy: -179.948 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.165 local terms energy: -107.184414 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.114 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -129.760677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.760677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.760677 (E_RNA) where: Base-Base interactions energy: -54.192 where: short stacking energy: -42.843 Base-Backbone interact. energy: 0.807 local terms energy: -76.375039 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -115.502548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.502548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.502548 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -29.575 Base-Backbone interact. energy: 0.835 local terms energy: -69.964132 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: 2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -118.719202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.719202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.719202 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -27.244 Base-Backbone interact. energy: -0.941 local terms energy: -73.460140 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -371.637549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.637549 (E_RNA) where: Base-Base interactions energy: -248.458 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.251 local terms energy: -122.928945 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -28.527 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -359.260023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.260023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260023 (E_RNA) where: Base-Base interactions energy: -231.922 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.584 local terms energy: -126.754454 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -30.925 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -343.784363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784363 (E_RNA) where: Base-Base interactions energy: -227.246 where: short stacking energy: -102.409 Base-Backbone interact. energy: 1.430 local terms energy: -117.968761 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -317.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.521917 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.137 local terms energy: -121.336677 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -31.186 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -312.283585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.283585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.283585 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.619 local terms energy: -107.981846 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -26.593 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -288.227495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.227495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.227495 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -83.971 Base-Backbone interact. energy: -0.157 local terms energy: -107.449503 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -289.692062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.692062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.692062 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.263 local terms energy: -111.164965 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -127.974855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.974855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.974855 (E_RNA) where: Base-Base interactions energy: -43.432 where: short stacking energy: -21.982 Base-Backbone interact. energy: -0.992 local terms energy: -83.550376 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -163.240811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.240811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.240811 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -42.397 Base-Backbone interact. energy: -1.360 local terms energy: -80.137526 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -126.058179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058179 (E_RNA) where: Base-Base interactions energy: -47.861 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.184 local terms energy: -78.012998 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -372.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.836768 (E_RNA) where: Base-Base interactions energy: -247.762 where: short stacking energy: -100.803 Base-Backbone interact. energy: -0.188 local terms energy: -124.886815 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -357.370073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370073 (E_RNA) where: Base-Base interactions energy: -226.331 where: short stacking energy: -99.811 Base-Backbone interact. energy: -2.587 local terms energy: -128.451818 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -29.868 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: 225 Temperature: 1.000000 Total energy: -346.976097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.976097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.976097 (E_RNA) where: Base-Base interactions energy: -226.232 where: short stacking energy: -96.212 Base-Backbone interact. energy: -1.023 local terms energy: -119.720900 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -305.673646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.673646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.673646 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.278 local terms energy: -124.963059 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -306.637161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.637161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.637161 (E_RNA) where: Base-Base interactions energy: -185.612 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.068 local terms energy: -120.957869 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -26.301 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -293.927569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.927569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.927569 (E_RNA) where: Base-Base interactions energy: -182.217 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.654 local terms energy: -111.056079 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -284.902053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.902053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.902053 (E_RNA) where: Base-Base interactions energy: -181.597 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.389 local terms energy: -102.916288 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -179.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.053645 (E_RNA) where: Base-Base interactions energy: -97.027 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.531 local terms energy: -81.496144 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -5.992 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924956 (E_RNA) where: Base-Base interactions energy: -42.771 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.286 local terms energy: -91.867679 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -122.063840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.063840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.063840 (E_RNA) where: Base-Base interactions energy: -57.011 where: short stacking energy: -30.648 Base-Backbone interact. energy: -0.170 local terms energy: -64.883254 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -366.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.804614 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.946 local terms energy: -128.958593 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -32.593 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -359.128734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128734 (E_RNA) where: Base-Base interactions energy: -222.946 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.530 local terms energy: -135.652754 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -342.274787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.274787 (E_RNA) where: Base-Base interactions energy: -226.680 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.739 local terms energy: -114.855858 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -29.617 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -307.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.041130 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -87.207 Base-Backbone interact. energy: 0.141 local terms energy: -116.107510 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -21.852 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: 226 Temperature: 1.100000 Total energy: -303.088749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.088749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.088749 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -85.847 Base-Backbone interact. energy: -1.387 local terms energy: -113.703351 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -289.481409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.481409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.481409 (E_RNA) where: Base-Base interactions energy: -181.400 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.292 local terms energy: -107.789467 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -25.502 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -284.341614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.341614 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.095 local terms energy: -120.700423 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -181.913759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913759 (E_RNA) where: Base-Base interactions energy: -98.520 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.384 local terms energy: -83.009454 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -119.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.431163 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -37.163 Base-Backbone interact. energy: -0.556 local terms energy: -80.091775 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 0.128 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -106.541247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541247 (E_RNA) where: Base-Base interactions energy: -28.303 where: short stacking energy: -18.742 Base-Backbone interact. energy: -0.902 local terms energy: -77.337131 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -378.868630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.868630 (E_RNA) where: Base-Base interactions energy: -245.229 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.596 local terms energy: -133.043603 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.139 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -347.865722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.865722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.865722 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.153 local terms energy: -120.032601 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -28.546 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -368.793610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.793610 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -95.584 Base-Backbone interact. energy: -1.182 local terms energy: -124.373259 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -354.251955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.251955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.251955 (E_RNA) where: Base-Base interactions energy: -235.723 where: short stacking energy: -95.499 Base-Backbone interact. energy: 1.905 local terms energy: -120.434916 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -293.004875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.004875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.004875 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.671 local terms energy: -114.972554 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -300.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.793623 (E_RNA) where: Base-Base interactions energy: -181.735 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.178 local terms energy: -118.880726 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -22.174 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -277.355334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.355334 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.570 local terms energy: -108.136048 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -125.152904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.152904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.152904 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -42.962 Base-Backbone interact. energy: 0.511 local terms energy: -76.831427 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -119.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.067519 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.637 local terms energy: -76.339240 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: 1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -114.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.391187 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -20.053 Base-Backbone interact. energy: -1.592 local terms energy: -69.141510 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 2.240 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: 228 Temperature: 0.900000 Total energy: -362.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.687114 (E_RNA) where: Base-Base interactions energy: -223.426 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.172 local terms energy: -139.089238 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -31.914 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -369.403526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.403526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403526 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -104.473 Base-Backbone interact. energy: -1.749 local terms energy: -126.949015 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -33.387 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -360.129046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.129046 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -87.736 Base-Backbone interact. energy: -1.092 local terms energy: -126.999751 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -310.846332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.846332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.846332 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.071 local terms energy: -111.296570 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -306.631649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.631649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.631649 (E_RNA) where: Base-Base interactions energy: -189.406 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.339 local terms energy: -116.886611 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -290.880424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.880424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.880424 (E_RNA) where: Base-Base interactions energy: -175.703 where: short stacking energy: -83.578 Base-Backbone interact. energy: 1.448 local terms energy: -116.625416 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -25.568 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -289.033250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.033250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.033250 (E_RNA) where: Base-Base interactions energy: -176.475 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.311 local terms energy: -112.247030 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -26.975 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -124.489300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.489300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.489300 (E_RNA) where: Base-Base interactions energy: -33.087 where: short stacking energy: -22.498 Base-Backbone interact. energy: 1.628 local terms energy: -93.030648 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -118.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.110365 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.253 local terms energy: -72.276890 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -112.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.540549 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -32.402 Base-Backbone interact. energy: 2.967 local terms energy: -70.648819 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -9.653 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -372.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.088530 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.603 local terms energy: -132.900301 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.587 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -369.539796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.539796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.539796 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.231 local terms energy: -140.476127 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -34.579 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -367.985288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.985288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.985288 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.635 local terms energy: -136.028258 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -326.672861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.672861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.672861 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -84.778 Base-Backbone interact. energy: 1.085 local terms energy: -118.994392 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.216 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -305.093943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093943 (E_RNA) where: Base-Base interactions energy: -188.961 where: short stacking energy: -74.828 Base-Backbone interact. energy: -0.067 local terms energy: -116.066125 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -297.788112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.788112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.788112 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -77.861 Base-Backbone interact. energy: -0.116 local terms energy: -116.071285 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -291.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.105251 (E_RNA) where: Base-Base interactions energy: -178.313 where: short stacking energy: -86.939 Base-Backbone interact. energy: -0.302 local terms energy: -112.490163 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -139.596094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.596094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.596094 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -46.159 Base-Backbone interact. energy: -0.322 local terms energy: -83.468956 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -120.425800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.425800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.425800 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.401 local terms energy: -91.734993 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -128.910595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.910595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.910595 (E_RNA) where: Base-Base interactions energy: -30.809 where: short stacking energy: -23.651 Base-Backbone interact. energy: -1.362 local terms energy: -96.739008 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -387.257066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.257066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.257066 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.120 local terms energy: -141.884517 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -367.598280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598280 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.156 local terms energy: -117.427572 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -374.839208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839208 (E_RNA) where: Base-Base interactions energy: -240.357 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.190 local terms energy: -134.291475 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.478 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -323.005259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005259 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.177 local terms energy: -129.393568 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -27.733 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: 230 Temperature: 1.100000 Total energy: -298.597786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.597786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.597786 (E_RNA) where: Base-Base interactions energy: -175.907 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.301 local terms energy: -122.390486 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -324.146298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.146298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.146298 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.533 local terms energy: -104.085748 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -273.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.639219 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -77.759 Base-Backbone interact. energy: 1.447 local terms energy: -96.022263 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -142.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409782 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.310 local terms energy: -90.120603 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -120.838572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.838572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.838572 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -31.869 Base-Backbone interact. energy: -0.525 local terms energy: -82.059236 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -113.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179101 (E_RNA) where: Base-Base interactions energy: -31.015 where: short stacking energy: -21.649 Base-Backbone interact. energy: -1.934 local terms energy: -80.230170 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: 3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -412.748277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.748277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.748277 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.119 local terms energy: -138.865127 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.750 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -369.159897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.159897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.159897 (E_RNA) where: Base-Base interactions energy: -246.828 where: short stacking energy: -86.774 Base-Backbone interact. energy: -1.152 local terms energy: -121.180531 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -353.452917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.452917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.452917 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.251 local terms energy: -112.567563 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -308.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.604894 (E_RNA) where: Base-Base interactions energy: -201.151 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.591 local terms energy: -106.863813 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.574 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -300.708923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.708923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.708923 (E_RNA) where: Base-Base interactions energy: -180.851 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.236 local terms energy: -119.622052 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -338.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404002 (E_RNA) where: Base-Base interactions energy: -223.640 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.224 local terms energy: -114.539972 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -294.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.880210 (E_RNA) where: Base-Base interactions energy: -183.691 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.107 local terms energy: -111.082274 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -27.642 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -128.480776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.480776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.480776 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.351 local terms energy: -90.547003 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -1.783 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -133.364832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.364832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.364832 (E_RNA) where: Base-Base interactions energy: -39.511 where: short stacking energy: -28.831 Base-Backbone interact. energy: 0.146 local terms energy: -93.999545 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -5.121 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -114.701771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.701771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.701771 (E_RNA) where: Base-Base interactions energy: -41.556 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.213 local terms energy: -72.931842 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -410.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.317307 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -105.405 Base-Backbone interact. energy: 0.849 local terms energy: -135.929113 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -348.264998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.264998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264998 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.120 local terms energy: -123.144632 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -29.529 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -324.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376208 (E_RNA) where: Base-Base interactions energy: -199.759 where: short stacking energy: -98.512 Base-Backbone interact. energy: -1.072 local terms energy: -123.545621 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -341.864200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864200 (E_RNA) where: Base-Base interactions energy: -212.620 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.301 local terms energy: -128.942935 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -325.769646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.769646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.769646 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.074 local terms energy: -117.635083 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -294.649787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649787 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.350 local terms energy: -107.253591 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -281.230232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230232 (E_RNA) where: Base-Base interactions energy: -175.119 where: short stacking energy: -85.947 Base-Backbone interact. energy: 1.223 local terms energy: -107.334799 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -118.268113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.268113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.268113 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.697 local terms energy: -79.755159 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -122.197359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197359 (E_RNA) where: Base-Base interactions energy: -52.734 where: short stacking energy: -26.377 Base-Backbone interact. energy: 0.473 local terms energy: -69.936245 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -9.951 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -106.853658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.853658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853658 (E_RNA) where: Base-Base interactions energy: -32.448 where: short stacking energy: -32.216 Base-Backbone interact. energy: -0.234 local terms energy: -74.172489 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -412.051274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.051274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.051274 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.622 local terms energy: -133.673148 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -32.320 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -335.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.095229 (E_RNA) where: Base-Base interactions energy: -206.854 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.329 local terms energy: -127.912399 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -365.114413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.114413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.114413 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.186 local terms energy: -118.360878 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -345.259491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.259491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.259491 (E_RNA) where: Base-Base interactions energy: -227.287 where: short stacking energy: -91.801 Base-Backbone interact. energy: -1.104 local terms energy: -116.867934 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -324.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366521 (E_RNA) where: Base-Base interactions energy: -219.125 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.421 local terms energy: -104.819797 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -20.072 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -291.239959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.239959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.239959 (E_RNA) where: Base-Base interactions energy: -182.723 where: short stacking energy: -78.169 Base-Backbone interact. energy: 0.096 local terms energy: -108.613389 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -10.003 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -284.152667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.152667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.152667 (E_RNA) where: Base-Base interactions energy: -173.162 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.195 local terms energy: -110.795600 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -20.417 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -163.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.578927 (E_RNA) where: Base-Base interactions energy: -82.712 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.139 local terms energy: -80.727842 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -120.248052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.248052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.248052 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.269 local terms energy: -84.648833 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -119.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.619421 (E_RNA) where: Base-Base interactions energy: -35.335 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.738 local terms energy: -83.546304 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -417.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.216825 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.389 local terms energy: -136.338867 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -334.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158514 (E_RNA) where: Base-Base interactions energy: -198.776 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.085 local terms energy: -135.297300 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -28.639 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -355.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675515 (E_RNA) where: Base-Base interactions energy: -221.174 where: short stacking energy: -100.708 Base-Backbone interact. energy: -0.868 local terms energy: -133.633209 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -31.950 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -363.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.455776 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.690 local terms energy: -125.421349 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -34.759 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -323.554559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.554559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.554559 (E_RNA) where: Base-Base interactions energy: -210.788 where: short stacking energy: -84.120 Base-Backbone interact. energy: -0.840 local terms energy: -111.926859 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -25.219 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -295.020008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.020008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.020008 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -75.373 Base-Backbone interact. energy: 0.606 local terms energy: -111.594060 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -21.661 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: 234 Temperature: 1.200000 Total energy: -286.873401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873401 (E_RNA) where: Base-Base interactions energy: -172.046 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.156 local terms energy: -114.671101 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -25.820 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -155.754868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.754868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.754868 (E_RNA) where: Base-Base interactions energy: -79.291 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.383 local terms energy: -76.080620 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -15.031 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -123.863890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.863890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.863890 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -37.706 Base-Backbone interact. energy: -0.190 local terms energy: -81.532249 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -5.717 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -102.551811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.551811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.551811 (E_RNA) where: Base-Base interactions energy: -26.721 where: short stacking energy: -19.282 Base-Backbone interact. energy: -1.336 local terms energy: -74.495048 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: 9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -417.094452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.094452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094452 (E_RNA) where: Base-Base interactions energy: -283.357 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.379 local terms energy: -133.358576 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -36.185 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -341.405157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405157 (E_RNA) where: Base-Base interactions energy: -212.291 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.757 local terms energy: -128.357142 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -324.047923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047923 (E_RNA) where: Base-Base interactions energy: -186.216 where: short stacking energy: -92.643 Base-Backbone interact. energy: 1.477 local terms energy: -139.309465 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -337.920826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920826 (E_RNA) where: Base-Base interactions energy: -213.283 where: short stacking energy: -84.152 Base-Backbone interact. energy: -0.360 local terms energy: -124.277993 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -27.449 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: 235 Temperature: 1.100000 Total energy: -303.196736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.196736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.196736 (E_RNA) where: Base-Base interactions energy: -174.120 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.107 local terms energy: -128.969996 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -290.554792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.554792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.554792 (E_RNA) where: Base-Base interactions energy: -173.470 where: short stacking energy: -74.038 Base-Backbone interact. energy: -1.355 local terms energy: -115.729819 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -25.591 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -292.570024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.570024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.570024 (E_RNA) where: Base-Base interactions energy: -177.544 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.116 local terms energy: -114.910025 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -125.130342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.130342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.130342 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -32.122 Base-Backbone interact. energy: -1.325 local terms energy: -84.817630 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -134.413235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.413235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.413235 (E_RNA) where: Base-Base interactions energy: -54.578 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.532 local terms energy: -79.302714 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: 2.573 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -111.830009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.830009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.830009 (E_RNA) where: Base-Base interactions energy: -30.735 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.368 local terms energy: -80.726691 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -428.776298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.776298 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -118.452 Base-Backbone interact. energy: -1.513 local terms energy: -140.160321 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -335.408111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.408111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408111 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.303 local terms energy: -129.746260 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -365.281429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281429 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -98.646 Base-Backbone interact. energy: -1.021 local terms energy: -137.774627 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -311.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.312882 (E_RNA) where: Base-Base interactions energy: -190.704 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.157 local terms energy: -120.451441 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -285.362863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.362863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.362863 (E_RNA) where: Base-Base interactions energy: -174.514 where: short stacking energy: -79.589 Base-Backbone interact. energy: -0.350 local terms energy: -110.499463 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -296.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.832436 (E_RNA) where: Base-Base interactions energy: -181.512 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.493 local terms energy: -114.826753 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -21.640 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -285.377818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.377818 (E_RNA) where: Base-Base interactions energy: -168.477 where: short stacking energy: -80.619 Base-Backbone interact. energy: -0.123 local terms energy: -116.777858 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -137.654050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.654050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.654050 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.479 local terms energy: -65.805635 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -125.349730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.349730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.349730 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -32.967 Base-Backbone interact. energy: -0.265 local terms energy: -72.703991 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -129.669486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669486 (E_RNA) where: Base-Base interactions energy: -40.124 where: short stacking energy: -21.906 Base-Backbone interact. energy: 1.850 local terms energy: -91.395661 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -400.059000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059000 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.310 local terms energy: -133.939264 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -362.181200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.181200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.181200 (E_RNA) where: Base-Base interactions energy: -228.502 where: short stacking energy: -99.917 Base-Backbone interact. energy: -1.211 local terms energy: -132.467917 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -337.436550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436550 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.024 local terms energy: -138.803167 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -307.361067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.361067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.361067 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.385 local terms energy: -105.174956 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -310.578650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578650 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.443 local terms energy: -120.128124 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -310.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735953 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -91.780 Base-Backbone interact. energy: 2.593 local terms energy: -124.739496 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -272.451809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.451809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.451809 (E_RNA) where: Base-Base interactions energy: -176.559 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.212 local terms energy: -95.680722 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -135.077154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.077154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.077154 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.422 local terms energy: -93.293644 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -135.325083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.325083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325083 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.347 local terms energy: -77.049575 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -2.241 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -108.723121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.723121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.723121 (E_RNA) where: Base-Base interactions energy: -31.359 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.410 local terms energy: -76.954700 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -422.173431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.173431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.173431 (E_RNA) where: Base-Base interactions energy: -281.721 where: short stacking energy: -111.145 Base-Backbone interact. energy: 0.250 local terms energy: -140.702466 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -364.896149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.896149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.896149 (E_RNA) where: Base-Base interactions energy: -230.540 where: short stacking energy: -97.225 Base-Backbone interact. energy: -3.035 local terms energy: -131.321548 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -321.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.283062 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.037 local terms energy: -121.113540 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -295.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.406801 (E_RNA) where: Base-Base interactions energy: -182.548 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.373 local terms energy: -112.486290 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -303.733571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.733571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.733571 (E_RNA) where: Base-Base interactions energy: -185.505 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.633 local terms energy: -117.595910 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -295.855560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.855560 (E_RNA) where: Base-Base interactions energy: -188.048 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.403 local terms energy: -107.404408 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -273.129739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.129739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.129739 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.216 local terms energy: -95.815660 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -20.135 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: 238 Temperature: 1.250000 Total energy: -133.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.387345 (E_RNA) where: Base-Base interactions energy: -53.406 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.570 local terms energy: -79.411227 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -129.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.907532 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.966 local terms energy: -76.145163 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -110.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811683 (E_RNA) where: Base-Base interactions energy: -31.585 where: short stacking energy: -21.276 Base-Backbone interact. energy: -0.600 local terms energy: -78.626800 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -413.409520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.409520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.409520 (E_RNA) where: Base-Base interactions energy: -271.387 where: short stacking energy: -107.277 Base-Backbone interact. energy: 1.241 local terms energy: -143.263431 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -37.337 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -391.491688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.491688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.491688 (E_RNA) where: Base-Base interactions energy: -258.697 where: short stacking energy: -103.248 Base-Backbone interact. energy: -0.162 local terms energy: -132.632679 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -316.745414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.745414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.745414 (E_RNA) where: Base-Base interactions energy: -189.382 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.641 local terms energy: -126.723071 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -31.046 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -306.397834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.397834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.397834 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -82.179 Base-Backbone interact. energy: -0.384 local terms energy: -111.356319 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -318.119555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.119555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.119555 (E_RNA) where: Base-Base interactions energy: -194.387 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.650 local terms energy: -123.082329 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -301.624223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.624223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.624223 (E_RNA) where: Base-Base interactions energy: -177.839 where: short stacking energy: -87.758 Base-Backbone interact. energy: 0.206 local terms energy: -123.991480 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -31.526 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -221.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307816 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -62.588 Base-Backbone interact. energy: 2.425 local terms energy: -94.491616 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -13.108 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: 239 Temperature: 1.250000 Total energy: -133.775067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.775067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775067 (E_RNA) where: Base-Base interactions energy: -49.495 where: short stacking energy: -28.432 Base-Backbone interact. energy: -2.130 local terms energy: -82.150660 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -133.119382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.119382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.119382 (E_RNA) where: Base-Base interactions energy: -64.419 where: short stacking energy: -31.804 Base-Backbone interact. energy: 3.331 local terms energy: -72.031716 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -115.301456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301456 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -26.829 Base-Backbone interact. energy: -0.196 local terms energy: -81.853028 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -3.222 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -406.101132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.101132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.101132 (E_RNA) where: Base-Base interactions energy: -264.776 where: short stacking energy: -101.418 Base-Backbone interact. energy: -1.498 local terms energy: -139.826979 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -367.979862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.979862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.979862 (E_RNA) where: Base-Base interactions energy: -240.012 where: short stacking energy: -92.320 Base-Backbone interact. energy: 0.817 local terms energy: -128.784133 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -26.720 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -319.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.083989 (E_RNA) where: Base-Base interactions energy: -194.730 where: short stacking energy: -94.920 Base-Backbone interact. energy: 2.350 local terms energy: -126.704385 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -24.643 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -327.409702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409702 (E_RNA) where: Base-Base interactions energy: -217.801 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.565 local terms energy: -109.043434 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -22.536 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -294.761715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761715 (E_RNA) where: Base-Base interactions energy: -180.731 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.240 local terms energy: -113.790345 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -277.540062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.540062 (E_RNA) where: Base-Base interactions energy: -162.846 where: short stacking energy: -77.251 Base-Backbone interact. energy: 0.712 local terms energy: -115.406387 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -249.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.413019 (E_RNA) where: Base-Base interactions energy: -154.056 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.982 local terms energy: -94.375161 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -7.527 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: 240 Temperature: 1.250000 Total energy: -140.902470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.902470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.902470 (E_RNA) where: Base-Base interactions energy: -56.197 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.226 local terms energy: -84.479616 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -8.988 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -127.067906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.067906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.067906 (E_RNA) where: Base-Base interactions energy: -39.007 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.405 local terms energy: -87.655992 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -114.550658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.550658 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -26.950 Base-Backbone interact. energy: 0.802 local terms energy: -78.245995 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -413.341213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.341213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.341213 (E_RNA) where: Base-Base interactions energy: -279.075 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.396 local terms energy: -133.870028 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -37.203 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: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -359.438146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438146 (E_RNA) where: Base-Base interactions energy: -220.569 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.259 local terms energy: -138.610133 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.279 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -320.262202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.262202 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -90.690 Base-Backbone interact. energy: 0.795 local terms energy: -130.754966 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -303.875485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.875485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.875485 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.751 local terms energy: -122.997528 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -22.338 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -304.034054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.034054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.034054 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.205 local terms energy: -109.547255 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -307.553594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.553594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553594 (E_RNA) where: Base-Base interactions energy: -189.372 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.176 local terms energy: -118.005826 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -21.285 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -205.258129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.258129 (E_RNA) where: Base-Base interactions energy: -114.550 where: short stacking energy: -54.242 Base-Backbone interact. energy: 1.188 local terms energy: -91.896026 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -131.607274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.607274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.607274 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -32.438 Base-Backbone interact. energy: -0.162 local terms energy: -81.411742 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -134.260623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.260623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.260623 (E_RNA) where: Base-Base interactions energy: -41.533 where: short stacking energy: -30.126 Base-Backbone interact. energy: -0.147 local terms energy: -92.580256 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.831 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -112.919999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.919999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.919999 (E_RNA) where: Base-Base interactions energy: -32.844 where: short stacking energy: -24.500 Base-Backbone interact. energy: 1.945 local terms energy: -82.020742 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: 5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -416.765591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.765591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765591 (E_RNA) where: Base-Base interactions energy: -275.313 where: short stacking energy: -105.482 Base-Backbone interact. energy: 0.660 local terms energy: -142.112183 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -351.681353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.681353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.681353 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.117 local terms energy: -127.856298 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -332.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.725352 (E_RNA) where: Base-Base interactions energy: -215.051 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.140 local terms energy: -117.534216 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -331.943919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.943919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.943919 (E_RNA) where: Base-Base interactions energy: -213.372 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.558 local terms energy: -118.013335 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -305.532680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.532680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.532680 (E_RNA) where: Base-Base interactions energy: -181.684 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.350 local terms energy: -123.497929 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -290.116925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.116925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.116925 (E_RNA) where: Base-Base interactions energy: -172.807 where: short stacking energy: -67.253 Base-Backbone interact. energy: 1.704 local terms energy: -119.013530 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -22.507 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -233.553354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.553354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.553354 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -59.657 Base-Backbone interact. energy: -0.527 local terms energy: -102.349200 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -15.820 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -128.928000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.928000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.928000 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.481 local terms energy: -72.626637 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -1.950 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -120.728120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.728120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.728120 (E_RNA) where: Base-Base interactions energy: -43.623 where: short stacking energy: -28.069 Base-Backbone interact. energy: -0.722 local terms energy: -76.383473 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -114.430974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.430974 (E_RNA) where: Base-Base interactions energy: -30.503 where: short stacking energy: -19.927 Base-Backbone interact. energy: -1.075 local terms energy: -82.852594 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -415.942051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.942051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.942051 (E_RNA) where: Base-Base interactions energy: -278.637 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.687 local terms energy: -136.618095 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -362.980025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980025 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.409 local terms energy: -120.785997 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -27.342 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -332.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.529345 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.660 local terms energy: -121.313916 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -303.469202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.469202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.469202 (E_RNA) where: Base-Base interactions energy: -187.674 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.239 local terms energy: -115.556104 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -300.894111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.894111 (E_RNA) where: Base-Base interactions energy: -181.372 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.577 local terms energy: -118.944848 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -297.325472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325472 (E_RNA) where: Base-Base interactions energy: -187.779 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.102 local terms energy: -109.444226 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -245.874368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.874368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.874368 (E_RNA) where: Base-Base interactions energy: -138.141 where: short stacking energy: -65.533 Base-Backbone interact. energy: 0.810 local terms energy: -108.542643 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -16.961 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -138.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.131259 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -34.736 Base-Backbone interact. energy: 1.022 local terms energy: -76.878823 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -6.328 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -118.119336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.119336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.119336 (E_RNA) where: Base-Base interactions energy: -39.035 where: short stacking energy: -21.073 Base-Backbone interact. energy: 0.115 local terms energy: -79.199425 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: 10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -117.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567473 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -26.804 Base-Backbone interact. energy: 0.395 local terms energy: -68.686161 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -370.901274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.901274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901274 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.204 local terms energy: -120.836480 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -406.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.674822 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.593 local terms energy: -134.848847 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -327.022526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.022526 (E_RNA) where: Base-Base interactions energy: -205.731 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.051 local terms energy: -121.240392 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -27.972 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -328.080570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.080570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.080570 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -91.407 Base-Backbone interact. energy: 0.206 local terms energy: -122.042356 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -291.703532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.703532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.703532 (E_RNA) where: Base-Base interactions energy: -183.979 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.363 local terms energy: -107.361627 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -276.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790559 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -82.516 Base-Backbone interact. energy: 0.350 local terms energy: -87.259732 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -20.048 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: 244 Temperature: 1.200000 Total energy: -235.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781000 (E_RNA) where: Base-Base interactions energy: -130.072 where: short stacking energy: -59.930 Base-Backbone interact. energy: -0.139 local terms energy: -105.570554 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -137.201539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.201539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.201539 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -31.710 Base-Backbone interact. energy: 2.417 local terms energy: -94.844799 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: 5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -115.736331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.736331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.736331 (E_RNA) where: Base-Base interactions energy: -31.136 where: short stacking energy: -32.836 Base-Backbone interact. energy: 0.207 local terms energy: -84.807131 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -10.268 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -121.825693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.825693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.825693 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.083 local terms energy: -84.107142 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -1.846 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -379.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661924 (E_RNA) where: Base-Base interactions energy: -246.549 where: short stacking energy: -92.811 Base-Backbone interact. energy: -2.032 local terms energy: -131.080910 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -406.025838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.025838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.025838 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.559 local terms energy: -138.354552 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -321.990491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.990491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990491 (E_RNA) where: Base-Base interactions energy: -200.290 where: short stacking energy: -96.157 Base-Backbone interact. energy: 0.137 local terms energy: -121.838151 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -313.109357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.109357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.109357 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.278 local terms energy: -116.445434 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -30.336 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -304.016852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016852 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.856 local terms energy: -116.455875 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -289.007377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.007377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.007377 (E_RNA) where: Base-Base interactions energy: -169.620 where: short stacking energy: -78.177 Base-Backbone interact. energy: -0.358 local terms energy: -119.029923 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -229.757401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.757401 (E_RNA) where: Base-Base interactions energy: -142.887 where: short stacking energy: -75.789 Base-Backbone interact. energy: 1.905 local terms energy: -88.775599 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -124.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.544738 (E_RNA) where: Base-Base interactions energy: -34.904 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.073 local terms energy: -89.567749 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -123.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.827565 (E_RNA) where: Base-Base interactions energy: -52.870 where: short stacking energy: -32.981 Base-Backbone interact. energy: 0.052 local terms energy: -71.009472 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -106.547031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.547031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.547031 (E_RNA) where: Base-Base interactions energy: -23.100 where: short stacking energy: -22.689 Base-Backbone interact. energy: -0.393 local terms energy: -83.054315 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: 3.690 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -414.866580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.866580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.866580 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -107.933 Base-Backbone interact. energy: -1.084 local terms energy: -122.983155 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -371.288266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.288266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.288266 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.925 local terms energy: -119.382922 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -25.854 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -335.013620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.013620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.013620 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -104.154 Base-Backbone interact. energy: 0.009 local terms energy: -124.498144 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -31.660 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: 246 Temperature: 1.050000 Total energy: -312.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.045347 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.050 local terms energy: -112.151701 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -291.733610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.733610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.733610 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.387 local terms energy: -112.852968 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -297.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.468396 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.051 local terms energy: -117.242338 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -260.332551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.332551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.332551 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.046 local terms energy: -104.660970 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -147.090508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.090508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.090508 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.092 local terms energy: -91.216324 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -113.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.330270 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -24.462 Base-Backbone interact. energy: -0.089 local terms energy: -80.579269 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 1.991 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: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -120.824937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.824937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.824937 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.510 local terms energy: -75.005214 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -408.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.496107 (E_RNA) where: Base-Base interactions energy: -277.030 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.951 local terms energy: -130.515322 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -36.491 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -350.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.578567 (E_RNA) where: Base-Base interactions energy: -220.317 where: short stacking energy: -109.056 Base-Backbone interact. energy: -0.733 local terms energy: -129.528079 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -30.021 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -355.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.237153 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.787 local terms energy: -121.475401 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -314.029438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.029438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.029438 (E_RNA) where: Base-Base interactions energy: -197.442 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.453 local terms energy: -116.134537 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -300.457534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457534 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -82.429 Base-Backbone interact. energy: 0.967 local terms energy: -111.196315 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -25.240 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -299.519878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.519878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.519878 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.220 local terms energy: -122.627931 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -258.872933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.872933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.872933 (E_RNA) where: Base-Base interactions energy: -164.202 where: short stacking energy: -74.116 Base-Backbone interact. energy: -0.610 local terms energy: -94.061033 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -16.581 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -124.183208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.183208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.183208 (E_RNA) where: Base-Base interactions energy: -31.752 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.194 local terms energy: -92.236858 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -147.773377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.773377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773377 (E_RNA) where: Base-Base interactions energy: -70.682 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.952 local terms energy: -76.139474 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -113.293938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293938 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -36.407 Base-Backbone interact. energy: 0.897 local terms energy: -77.513376 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -410.648864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.648864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.648864 (E_RNA) where: Base-Base interactions energy: -272.670 where: short stacking energy: -104.502 Base-Backbone interact. energy: -1.611 local terms energy: -136.367109 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -313.676071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.676071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.676071 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.163 local terms energy: -115.843637 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -355.064269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.064269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.064269 (E_RNA) where: Base-Base interactions energy: -231.781 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.311 local terms energy: -122.972023 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.335 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -302.896204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.896204 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.176 local terms energy: -109.852483 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -18.174 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -300.790879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.790879 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.031 local terms energy: -119.997632 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -274.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.152920 (E_RNA) where: Base-Base interactions energy: -177.962 where: short stacking energy: -64.569 Base-Backbone interact. energy: 0.110 local terms energy: -96.300278 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.304 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -268.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.040084 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -63.318 Base-Backbone interact. energy: 2.993 local terms energy: -98.334365 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -128.900217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.900217 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -37.462 Base-Backbone interact. energy: 0.552 local terms energy: -88.779438 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -132.969985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.969985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.969985 (E_RNA) where: Base-Base interactions energy: -54.513 where: short stacking energy: -39.188 Base-Backbone interact. energy: -0.384 local terms energy: -78.073038 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -105.981008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.981008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.981008 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.349 local terms energy: -79.272282 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -411.777425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.777425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.777425 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -89.892 Base-Backbone interact. energy: -0.870 local terms energy: -139.744977 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -354.840924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.840924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.840924 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.297 local terms energy: -137.594078 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -28.626 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -322.081481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.081481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.081481 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -98.337 Base-Backbone interact. energy: 0.117 local terms energy: -127.443194 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -299.194009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194009 (E_RNA) where: Base-Base interactions energy: -177.970 where: short stacking energy: -85.678 Base-Backbone interact. energy: -2.066 local terms energy: -119.158586 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -303.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.010160 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.123 local terms energy: -123.326263 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -286.746382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.746382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.746382 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -86.009 Base-Backbone interact. energy: -0.127 local terms energy: -102.469095 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -290.410764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.410764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.410764 (E_RNA) where: Base-Base interactions energy: -170.210 where: short stacking energy: -81.433 Base-Backbone interact. energy: 0.710 local terms energy: -120.910939 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -28.298 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -145.287276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.287276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.287276 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -36.547 Base-Backbone interact. energy: 1.380 local terms energy: -104.657529 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -114.193673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.193673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.193673 (E_RNA) where: Base-Base interactions energy: -27.573 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.610 local terms energy: -86.011097 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -111.568026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.568026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.568026 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -30.449 Base-Backbone interact. energy: 3.858 local terms energy: -77.342846 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -413.248221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.248221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248221 (E_RNA) where: Base-Base interactions energy: -270.420 where: short stacking energy: -106.294 Base-Backbone interact. energy: 0.480 local terms energy: -143.308554 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -362.030352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.030352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030352 (E_RNA) where: Base-Base interactions energy: -237.994 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.295 local terms energy: -123.740923 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -345.417056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417056 (E_RNA) where: Base-Base interactions energy: -219.472 where: short stacking energy: -97.623 Base-Backbone interact. energy: 0.344 local terms energy: -126.289373 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -27.443 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -297.444734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444734 (E_RNA) where: Base-Base interactions energy: -175.214 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.212 local terms energy: -122.018732 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.505 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -298.370792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.370792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370792 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -85.330 Base-Backbone interact. energy: -1.137 local terms energy: -112.412949 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -294.242494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.242494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.242494 (E_RNA) where: Base-Base interactions energy: -174.065 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.011 local terms energy: -120.167222 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -279.828808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.828808 (E_RNA) where: Base-Base interactions energy: -169.132 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.810 local terms energy: -109.886497 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -22.040 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -144.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.900409 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -35.439 Base-Backbone interact. energy: 0.156 local terms energy: -94.462927 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -10.452 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -112.499067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.499067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.499067 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.449 local terms energy: -76.135457 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: 1.191 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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -120.359022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.359022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.359022 (E_RNA) where: Base-Base interactions energy: -40.231 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.507 local terms energy: -79.620676 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -409.187720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.187720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.187720 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.399 local terms energy: -130.563734 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -371.592485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.592485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.592485 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -92.703 Base-Backbone interact. energy: -0.356 local terms energy: -124.875937 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.460 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -319.809534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.809534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.809534 (E_RNA) where: Base-Base interactions energy: -195.344 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.054 local terms energy: -124.410910 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -313.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968268 (E_RNA) where: Base-Base interactions energy: -188.333 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.519 local terms energy: -125.116021 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -313.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311485 (E_RNA) where: Base-Base interactions energy: -199.674 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.140 local terms energy: -113.496723 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -290.845651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.845651 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.161 local terms energy: -113.720645 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -291.634862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.634862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634862 (E_RNA) where: Base-Base interactions energy: -176.969 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.119 local terms energy: -114.547185 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -127.547137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.547137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.547137 (E_RNA) where: Base-Base interactions energy: -37.544 where: short stacking energy: -35.837 Base-Backbone interact. energy: 0.308 local terms energy: -90.311523 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -15.105 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.206270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.206270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.206270 (E_RNA) where: Base-Base interactions energy: -43.093 where: short stacking energy: -23.238 Base-Backbone interact. energy: 0.229 local terms energy: -74.342441 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -114.799935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.799935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.799935 (E_RNA) where: Base-Base interactions energy: -29.167 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.200 local terms energy: -85.432806 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -406.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.901105 (E_RNA) where: Base-Base interactions energy: -279.200 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.649 local terms energy: -127.051891 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.805 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -386.392776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.392776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.392776 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.267 local terms energy: -125.676835 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -339.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.523806 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -99.852 Base-Backbone interact. energy: 0.340 local terms energy: -127.671574 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -320.147923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.147923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.147923 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.601 local terms energy: -117.861474 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.344 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -297.752235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.752235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.752235 (E_RNA) where: Base-Base interactions energy: -181.488 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.965 local terms energy: -115.299479 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -19.665 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -289.392329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392329 (E_RNA) where: Base-Base interactions energy: -179.677 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.321 local terms energy: -109.394012 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -281.388387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.388387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.388387 (E_RNA) where: Base-Base interactions energy: -177.716 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.907 local terms energy: -102.765385 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -11.715 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -136.025748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.025748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.025748 (E_RNA) where: Base-Base interactions energy: -56.968 where: short stacking energy: -37.874 Base-Backbone interact. energy: -1.658 local terms energy: -77.399716 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.526 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -118.134435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134435 (E_RNA) where: Base-Base interactions energy: -25.692 where: short stacking energy: -23.129 Base-Backbone interact. energy: -0.252 local terms energy: -92.189580 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -115.054532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054532 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -28.552 Base-Backbone interact. energy: 3.935 local terms energy: -83.003560 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.309 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -407.483779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.483779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483779 (E_RNA) where: Base-Base interactions energy: -274.269 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.804 local terms energy: -132.410805 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -389.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825999 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.228 local terms energy: -132.144736 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.333 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -351.093024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.093024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.093024 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.133 local terms energy: -112.409480 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -316.618686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.618686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618686 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.812 local terms energy: -116.113463 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -292.348767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.348767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.348767 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -90.185 Base-Backbone interact. energy: 0.537 local terms energy: -111.293973 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -27.230 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: 253 Temperature: 1.150000 Total energy: -289.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.898749 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.074 local terms energy: -108.232623 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -281.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.411500 (E_RNA) where: Base-Base interactions energy: -176.980 where: short stacking energy: -77.157 Base-Backbone interact. energy: -1.463 local terms energy: -102.968741 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -140.294783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294783 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.116 local terms energy: -88.019789 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -125.742388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.742388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.742388 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -35.696 Base-Backbone interact. energy: -0.374 local terms energy: -87.601887 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -1.854 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -121.431212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431212 (E_RNA) where: Base-Base interactions energy: -39.551 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.829 local terms energy: -81.050866 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -14.318 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -399.880335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.880335 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.412 local terms energy: -122.645016 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -402.754244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.754244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.754244 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.177 local terms energy: -134.020412 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -349.852876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.852876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.852876 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.195 local terms energy: -117.937335 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -319.054963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.054963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.054963 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -88.482 Base-Backbone interact. energy: -1.461 local terms energy: -119.248580 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -302.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.296930 (E_RNA) where: Base-Base interactions energy: -178.237 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.683 local terms energy: -123.376055 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -26.857 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -300.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409821 (E_RNA) where: Base-Base interactions energy: -188.800 where: short stacking energy: -70.704 Base-Backbone interact. energy: 0.565 local terms energy: -112.174862 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -286.904803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.904803 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -75.244 Base-Backbone interact. energy: 1.727 local terms energy: -112.935675 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -126.072891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.072891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.072891 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -32.744 Base-Backbone interact. energy: 2.772 local terms energy: -88.643199 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.383 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -136.016395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.016395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.016395 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -34.714 Base-Backbone interact. energy: -0.131 local terms energy: -70.335864 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -0.747 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -113.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.777441 (E_RNA) where: Base-Base interactions energy: -36.116 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.166 local terms energy: -77.495559 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -11.024 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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -396.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.653747 (E_RNA) where: Base-Base interactions energy: -276.013 where: short stacking energy: -106.794 Base-Backbone interact. energy: -0.898 local terms energy: -119.742830 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -396.163137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.163137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.163137 (E_RNA) where: Base-Base interactions energy: -268.819 where: short stacking energy: -101.518 Base-Backbone interact. energy: -1.059 local terms energy: -126.284521 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -340.109242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.109242 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -99.284 Base-Backbone interact. energy: 0.856 local terms energy: -125.562623 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -324.492606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492606 (E_RNA) where: Base-Base interactions energy: -191.446 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.217 local terms energy: -132.830263 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -299.081316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.081316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.081316 (E_RNA) where: Base-Base interactions energy: -187.757 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.027 local terms energy: -111.297619 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -28.577 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -298.411300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.411300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.411300 (E_RNA) where: Base-Base interactions energy: -181.830 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.271 local terms energy: -116.310507 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -277.813925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.813925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.813925 (E_RNA) where: Base-Base interactions energy: -182.282 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.489 local terms energy: -95.042156 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -17.509 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: 255 Temperature: 1.250000 Total energy: -143.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.174703 (E_RNA) where: Base-Base interactions energy: -61.251 where: short stacking energy: -52.184 Base-Backbone interact. energy: -0.295 local terms energy: -81.629503 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -114.919986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.919986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.919986 (E_RNA) where: Base-Base interactions energy: -22.051 where: short stacking energy: -20.977 Base-Backbone interact. energy: -0.491 local terms energy: -92.378240 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -128.556893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.556893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.556893 (E_RNA) where: Base-Base interactions energy: -46.372 where: short stacking energy: -32.607 Base-Backbone interact. energy: -0.918 local terms energy: -81.267349 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -5.906 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -414.483568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.483568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.483568 (E_RNA) where: Base-Base interactions energy: -273.495 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.497 local terms energy: -140.491053 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -37.257 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -404.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446680 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.268 local terms energy: -128.263818 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -339.564856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.564856 (E_RNA) where: Base-Base interactions energy: -214.754 where: short stacking energy: -97.045 Base-Backbone interact. energy: -3.004 local terms energy: -121.806848 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -33.229 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -319.907643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.907643 (E_RNA) where: Base-Base interactions energy: -198.634 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.370 local terms energy: -120.903364 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -309.092824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.092824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092824 (E_RNA) where: Base-Base interactions energy: -191.949 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.208 local terms energy: -116.936455 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -291.568142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568142 (E_RNA) where: Base-Base interactions energy: -184.667 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.146 local terms energy: -106.754969 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -285.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.774095 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.478 local terms energy: -106.168518 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -120.335708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335708 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -26.898 Base-Backbone interact. energy: 0.092 local terms energy: -81.997630 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -121.157226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.157226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.157226 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -19.978 Base-Backbone interact. energy: 1.256 local terms energy: -90.544415 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.771581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771581 (E_RNA) where: Base-Base interactions energy: -28.811 where: short stacking energy: -25.166 Base-Backbone interact. energy: 2.335 local terms energy: -78.295547 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -407.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.138602 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -102.570 Base-Backbone interact. energy: 0.487 local terms energy: -137.186270 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -395.791557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.791557 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.749 local terms energy: -134.305500 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -347.880655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.880655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880655 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.185 local terms energy: -128.920964 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -314.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.173428 (E_RNA) where: Base-Base interactions energy: -188.655 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.241 local terms energy: -125.277143 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.678 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -307.440496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.440496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.440496 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.368 local terms energy: -121.430214 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -283.268941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.268941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.268941 (E_RNA) where: Base-Base interactions energy: -181.112 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.461 local terms energy: -101.696119 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -282.350971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350971 (E_RNA) where: Base-Base interactions energy: -170.687 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.252 local terms energy: -111.412280 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -20.678 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -164.303961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.303961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.303961 (E_RNA) where: Base-Base interactions energy: -74.548 where: short stacking energy: -35.690 Base-Backbone interact. energy: -0.801 local terms energy: -88.955505 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -19.364 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -117.326259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326259 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -17.966 Base-Backbone interact. energy: 2.839 local terms energy: -75.948425 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: 8.972 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -116.059401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.059401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059401 (E_RNA) where: Base-Base interactions energy: -53.222 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.637 local terms energy: -62.200924 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: 5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -394.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.016641 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -103.107 Base-Backbone interact. energy: 0.267 local terms energy: -135.707079 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -33.259 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -378.809781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809781 (E_RNA) where: Base-Base interactions energy: -244.869 where: short stacking energy: -96.826 Base-Backbone interact. energy: -1.035 local terms energy: -132.906020 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -322.355127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.355127 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.994 local terms energy: -127.052474 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -308.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371842 (E_RNA) where: Base-Base interactions energy: -188.287 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.119 local terms energy: -119.965871 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -309.183124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.183124 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.370 local terms energy: -117.377843 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -279.932762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.932762 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -71.590 Base-Backbone interact. energy: 1.450 local terms energy: -103.135547 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.570 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -286.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190474 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.206 local terms energy: -107.451875 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -24.995 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: 258 Temperature: 1.250000 Total energy: -131.209504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.209504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.209504 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.379 local terms energy: -75.626671 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -138.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.049934 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -25.370 Base-Backbone interact. energy: -1.144 local terms energy: -86.972995 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -131.456333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.456333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.456333 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -41.359 Base-Backbone interact. energy: 1.698 local terms energy: -89.481946 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -413.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.421617 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -99.962 Base-Backbone interact. energy: -0.566 local terms energy: -144.157657 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -405.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.727460 (E_RNA) where: Base-Base interactions energy: -263.823 where: short stacking energy: -102.265 Base-Backbone interact. energy: -0.213 local terms energy: -141.690955 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -32.545 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -329.832406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.832406 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.142 local terms energy: -122.698863 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.769 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -311.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.765120 (E_RNA) where: Base-Base interactions energy: -194.828 where: short stacking energy: -91.160 Base-Backbone interact. energy: 0.841 local terms energy: -117.778104 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -326.640898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.640898 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.792 local terms energy: -107.724737 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -293.249915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.249915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.249915 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.172 local terms energy: -109.912403 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -281.891900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.891900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.891900 (E_RNA) where: Base-Base interactions energy: -159.104 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.385 local terms energy: -122.402596 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -140.438061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.438061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.438061 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.912 local terms energy: -85.623209 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -120.831456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.831456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.831456 (E_RNA) where: Base-Base interactions energy: -45.383 where: short stacking energy: -20.915 Base-Backbone interact. energy: -1.128 local terms energy: -74.320749 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: 5.268 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.303883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.303883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.303883 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.304 local terms energy: -68.624306 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -405.223651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.223651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223651 (E_RNA) where: Base-Base interactions energy: -269.341 where: short stacking energy: -102.595 Base-Backbone interact. energy: -2.472 local terms energy: -133.411132 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -33.446 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -357.933591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933591 (E_RNA) where: Base-Base interactions energy: -227.991 where: short stacking energy: -100.618 Base-Backbone interact. energy: 0.467 local terms energy: -130.409395 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -312.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.686100 (E_RNA) where: Base-Base interactions energy: -192.647 where: short stacking energy: -91.773 Base-Backbone interact. energy: 0.988 local terms energy: -121.027210 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -300.990527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.990527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.990527 (E_RNA) where: Base-Base interactions energy: -186.364 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.360 local terms energy: -114.266203 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -24.825 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -295.114349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114349 (E_RNA) where: Base-Base interactions energy: -180.809 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.278 local terms energy: -114.026838 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -305.210234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.210234 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.161 local terms energy: -115.676057 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -286.871343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.871343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871343 (E_RNA) where: Base-Base interactions energy: -170.795 where: short stacking energy: -71.442 Base-Backbone interact. energy: -1.057 local terms energy: -115.019668 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -144.511102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.511102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.511102 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -34.999 Base-Backbone interact. energy: -0.475 local terms energy: -86.069469 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -122.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.472992 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.126 local terms energy: -78.272775 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: 2.946 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -114.280453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.280453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.280453 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.653 local terms energy: -76.709651 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 0.925 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -409.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.410172 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -107.954 Base-Backbone interact. energy: 0.006 local terms energy: -132.303777 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -379.523571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.523571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.523571 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -107.531 Base-Backbone interact. energy: 0.672 local terms energy: -132.420348 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -297.317247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.317247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.317247 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -71.827 Base-Backbone interact. energy: 0.530 local terms energy: -117.606948 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -305.851338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.851338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.851338 (E_RNA) where: Base-Base interactions energy: -198.409 where: short stacking energy: -84.400 Base-Backbone interact. energy: -0.617 local terms energy: -106.825464 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -290.509004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.509004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509004 (E_RNA) where: Base-Base interactions energy: -176.866 where: short stacking energy: -80.394 Base-Backbone interact. energy: 0.817 local terms energy: -114.459856 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -25.279 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: 261 Temperature: 1.150000 Total energy: -292.498804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.498804 (E_RNA) where: Base-Base interactions energy: -173.125 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.041 local terms energy: -119.332737 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -30.512 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -271.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.815996 (E_RNA) where: Base-Base interactions energy: -160.247 where: short stacking energy: -73.343 Base-Backbone interact. energy: 0.052 local terms energy: -111.621402 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -142.177640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.177640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.177640 (E_RNA) where: Base-Base interactions energy: -64.652 where: short stacking energy: -39.820 Base-Backbone interact. energy: 0.047 local terms energy: -77.572332 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -117.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.036778 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -42.395 Base-Backbone interact. energy: -1.060 local terms energy: -54.737714 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.992370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992370 (E_RNA) where: Base-Base interactions energy: -38.594 where: short stacking energy: -23.502 Base-Backbone interact. energy: -1.109 local terms energy: -81.289567 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -402.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.510398 (E_RNA) where: Base-Base interactions energy: -275.051 where: short stacking energy: -107.817 Base-Backbone interact. energy: 1.605 local terms energy: -129.064357 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.566 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -381.998259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.998259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.998259 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -97.201 Base-Backbone interact. energy: -1.414 local terms energy: -130.415196 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -333.710517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.710517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.710517 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.555 local terms energy: -118.513846 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -29.642 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -312.661926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.661926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661926 (E_RNA) where: Base-Base interactions energy: -189.886 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.193 local terms energy: -122.582708 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -295.028440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.028440 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -74.234 Base-Backbone interact. energy: 0.627 local terms energy: -114.329345 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -18.657 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -301.117905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.117905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.117905 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -77.031 Base-Backbone interact. energy: -1.177 local terms energy: -118.673849 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -300.422793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.422793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.422793 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.153 local terms energy: -106.943118 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -14.905 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -120.386936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.386936 (E_RNA) where: Base-Base interactions energy: -37.262 where: short stacking energy: -37.458 Base-Backbone interact. energy: -0.236 local terms energy: -82.888731 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -8.846 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -129.666834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.666834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.666834 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.039 local terms energy: -81.573741 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -7.437 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -117.317990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.317990 (E_RNA) where: Base-Base interactions energy: -40.488 where: short stacking energy: -40.488 Base-Backbone interact. energy: 0.388 local terms energy: -77.218252 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -2.337 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -405.041271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041271 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.412 local terms energy: -136.411366 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -336.497718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.497718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.497718 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.386 local terms energy: -129.468542 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -26.702 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -351.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.402205 (E_RNA) where: Base-Base interactions energy: -232.589 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.284 local terms energy: -118.528631 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -297.877370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.877370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.877370 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -85.167 Base-Backbone interact. energy: 0.807 local terms energy: -115.847364 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.460 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -300.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.468680 (E_RNA) where: Base-Base interactions energy: -179.328 where: short stacking energy: -93.003 Base-Backbone interact. energy: -0.714 local terms energy: -120.426907 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -27.316 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: 263 Temperature: 1.150000 Total energy: -304.785440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.785440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.785440 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -81.281 Base-Backbone interact. energy: -0.125 local terms energy: -120.268006 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -25.002 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: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -297.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.391598 (E_RNA) where: Base-Base interactions energy: -180.822 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.405 local terms energy: -116.165119 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -134.234632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.234632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.234632 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -37.922 Base-Backbone interact. energy: 0.116 local terms energy: -78.950695 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -8.317 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -114.404891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.404891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.404891 (E_RNA) where: Base-Base interactions energy: -30.349 where: short stacking energy: -28.690 Base-Backbone interact. energy: 0.604 local terms energy: -84.660364 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -110.536152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536152 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -25.384 Base-Backbone interact. energy: -0.325 local terms energy: -80.222258 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -410.612286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.612286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.612286 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.580 local terms energy: -127.951865 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -334.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385431 (E_RNA) where: Base-Base interactions energy: -199.257 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.620 local terms energy: -134.508750 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -349.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.547237 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.427 local terms energy: -121.863773 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -299.161481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161481 (E_RNA) where: Base-Base interactions energy: -186.431 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.030 local terms energy: -112.700340 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -293.893423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.893423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893423 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.033 local terms energy: -117.237465 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -22.049 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -277.279010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.279010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.279010 (E_RNA) where: Base-Base interactions energy: -171.194 where: short stacking energy: -71.115 Base-Backbone interact. energy: 0.678 local terms energy: -106.763380 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -300.137925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.137925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.137925 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -76.153 Base-Backbone interact. energy: -0.270 local terms energy: -123.468692 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -132.585287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.585287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.585287 (E_RNA) where: Base-Base interactions energy: -45.096 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.141 local terms energy: -87.348956 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -123.816090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816090 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.796 local terms energy: -79.376763 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -104.762441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.762441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762441 (E_RNA) where: Base-Base interactions energy: -27.161 where: short stacking energy: -27.161 Base-Backbone interact. energy: 1.458 local terms energy: -79.059297 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: 5.927 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -403.915464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.915464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.915464 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -105.294 Base-Backbone interact. energy: -1.238 local terms energy: -129.996495 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -360.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.636892 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.375 local terms energy: -133.424983 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -314.379582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.379582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.379582 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.117 local terms energy: -119.952627 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -324.663436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.663436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.663436 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.239 local terms energy: -115.118206 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -308.818068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.818068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.818068 (E_RNA) where: Base-Base interactions energy: -186.040 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.010 local terms energy: -122.768854 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -314.387703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.387703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.387703 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.202 local terms energy: -117.298328 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -289.355691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.355691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.355691 (E_RNA) where: Base-Base interactions energy: -181.809 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.286 local terms energy: -107.260423 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -21.280 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -126.746429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.746429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.746429 (E_RNA) where: Base-Base interactions energy: -54.370 where: short stacking energy: -36.401 Base-Backbone interact. energy: 1.133 local terms energy: -73.509622 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -4.744 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -113.932904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.932904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.932904 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -36.004 Base-Backbone interact. energy: -0.150 local terms energy: -75.908868 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -140.501008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.501008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.501008 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -32.734 Base-Backbone interact. energy: 0.985 local terms energy: -86.758198 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -7.455 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -422.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.316071 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -113.566 Base-Backbone interact. energy: 0.209 local terms energy: -145.550449 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -34.397 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -371.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331271 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.138 local terms energy: -126.435591 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -29.913 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -335.537550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537550 (E_RNA) where: Base-Base interactions energy: -214.014 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.006 local terms energy: -121.518298 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -352.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.042898 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.167 local terms energy: -118.810184 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -284.747666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.747666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.747666 (E_RNA) where: Base-Base interactions energy: -176.707 where: short stacking energy: -89.085 Base-Backbone interact. energy: 0.126 local terms energy: -108.167341 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -278.424108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424108 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -65.912 Base-Backbone interact. energy: -1.156 local terms energy: -118.839698 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -20.542 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -280.129969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.129969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129969 (E_RNA) where: Base-Base interactions energy: -164.634 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.184 local terms energy: -115.311247 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -22.710 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -132.693649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.693649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.693649 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -33.644 Base-Backbone interact. energy: -1.177 local terms energy: -85.762903 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -112.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178441 (E_RNA) where: Base-Base interactions energy: -36.922 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.342 local terms energy: -74.914474 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: 5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -106.646003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.646003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.646003 (E_RNA) where: Base-Base interactions energy: -28.901 where: short stacking energy: -23.622 Base-Backbone interact. energy: -0.426 local terms energy: -77.319521 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -419.364028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.364028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364028 (E_RNA) where: Base-Base interactions energy: -282.517 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.436 local terms energy: -136.411006 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -363.679048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.679048 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.161 local terms energy: -136.009247 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -342.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744223 (E_RNA) where: Base-Base interactions energy: -217.005 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.484 local terms energy: -125.254922 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -317.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.223492 (E_RNA) where: Base-Base interactions energy: -193.563 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.248 local terms energy: -123.412824 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.679 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -271.332193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.332193 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.086 local terms energy: -106.921450 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -15.546 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -301.759235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.759235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.759235 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -83.573 Base-Backbone interact. energy: 0.055 local terms energy: -119.155665 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -24.136 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -277.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.171231 (E_RNA) where: Base-Base interactions energy: -181.063 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.234 local terms energy: -95.874349 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -21.288 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -125.129799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.129799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.129799 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -19.134 Base-Backbone interact. energy: -0.373 local terms energy: -90.085822 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: 5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -121.693608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693608 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.215 local terms energy: -88.298780 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -124.183506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.183506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.183506 (E_RNA) where: Base-Base interactions energy: -30.351 where: short stacking energy: -22.309 Base-Backbone interact. energy: -0.659 local terms energy: -93.174154 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -407.018108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.018108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.018108 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -109.294 Base-Backbone interact. energy: 1.245 local terms energy: -133.672212 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -31.739 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: 268 Temperature: 0.950000 Total energy: -377.969044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.969044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969044 (E_RNA) where: Base-Base interactions energy: -243.566 where: short stacking energy: -118.939 Base-Backbone interact. energy: -0.750 local terms energy: -133.652762 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -311.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.250065 (E_RNA) where: Base-Base interactions energy: -193.523 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.017 local terms energy: -117.710440 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -331.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.145490 (E_RNA) where: Base-Base interactions energy: -212.550 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.243 local terms energy: -118.352914 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -25.353 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -312.026896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.026896 (E_RNA) where: Base-Base interactions energy: -209.953 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.333 local terms energy: -101.741147 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -306.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.414272 (E_RNA) where: Base-Base interactions energy: -192.988 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.189 local terms energy: -113.236955 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -276.584495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.584495 (E_RNA) where: Base-Base interactions energy: -160.834 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.142 local terms energy: -115.608539 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -131.686494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.686494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.686494 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -44.970 Base-Backbone interact. energy: 1.194 local terms energy: -77.929079 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: 5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -122.978946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.978946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.978946 (E_RNA) where: Base-Base interactions energy: -42.727 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.232 local terms energy: -80.019565 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.350753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.350753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.350753 (E_RNA) where: Base-Base interactions energy: -40.540 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.273 local terms energy: -76.537908 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -411.233062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.233062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233062 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -108.402 Base-Backbone interact. energy: 0.290 local terms energy: -138.233596 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -380.925563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925563 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.351 local terms energy: -135.235737 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -325.200938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.200938 (E_RNA) where: Base-Base interactions energy: -205.777 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.197 local terms energy: -119.227255 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.729 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -338.123281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.123281 (E_RNA) where: Base-Base interactions energy: -219.631 where: short stacking energy: -100.585 Base-Backbone interact. energy: -1.432 local terms energy: -117.060476 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -28.841 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: 269 Temperature: 1.100000 Total energy: -305.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.871435 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.857 local terms energy: -119.949767 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -292.147743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.147743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.147743 (E_RNA) where: Base-Base interactions energy: -172.467 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.869 local terms energy: -118.811225 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -28.558 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -265.631586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631586 (E_RNA) where: Base-Base interactions energy: -167.925 where: short stacking energy: -64.261 Base-Backbone interact. energy: -0.537 local terms energy: -97.169596 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -126.627406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627406 (E_RNA) where: Base-Base interactions energy: -35.876 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.175 local terms energy: -90.576011 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -10.617 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -128.130245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.130245 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.884 local terms energy: -76.465475 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -118.545910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545910 (E_RNA) where: Base-Base interactions energy: -40.323 where: short stacking energy: -22.172 Base-Backbone interact. energy: 0.497 local terms energy: -78.720004 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 8.781 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -405.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.470029 (E_RNA) where: Base-Base interactions energy: -275.184 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.803 local terms energy: -129.482703 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.835 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -372.758380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.758380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.758380 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -91.951 Base-Backbone interact. energy: 0.429 local terms energy: -134.095361 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -314.665868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.665868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.665868 (E_RNA) where: Base-Base interactions energy: -189.478 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.237 local terms energy: -124.950781 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -339.588660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.588660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.588660 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.872 local terms energy: -123.067465 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -302.150071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150071 (E_RNA) where: Base-Base interactions energy: -191.313 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.376 local terms energy: -110.460923 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -295.223508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.223508 (E_RNA) where: Base-Base interactions energy: -179.486 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.350 local terms energy: -115.386877 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -17.258 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -291.520872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520872 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -83.122 Base-Backbone interact. energy: 0.229 local terms energy: -118.317652 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -29.987 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -130.024792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024792 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -41.108 Base-Backbone interact. energy: 1.546 local terms energy: -79.313512 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -121.913530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913530 (E_RNA) where: Base-Base interactions energy: -34.444 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.311 local terms energy: -87.158492 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -13.077 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -110.343949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.343949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.343949 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.852 local terms energy: -66.528040 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 10.336 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -400.450610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450610 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -102.557 Base-Backbone interact. energy: -0.334 local terms energy: -132.120694 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.688903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.688903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688903 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.260 local terms energy: -123.290448 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -10.880 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -333.034924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.034924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.034924 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.602 local terms energy: -121.993509 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -340.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.735070 (E_RNA) where: Base-Base interactions energy: -222.659 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.096 local terms energy: -117.980692 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -23.091 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -305.888584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.888584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.888584 (E_RNA) where: Base-Base interactions energy: -196.456 where: short stacking energy: -83.148 Base-Backbone interact. energy: 0.383 local terms energy: -109.815260 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -306.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818501 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.090 local terms energy: -119.021187 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -27.219 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -281.015392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.015392 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.205 local terms energy: -108.048863 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -123.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.574959 (E_RNA) where: Base-Base interactions energy: -38.915 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.288 local terms energy: -84.372265 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -114.717633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.717633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.717633 (E_RNA) where: Base-Base interactions energy: -35.118 where: short stacking energy: -17.361 Base-Backbone interact. energy: 0.086 local terms energy: -79.685279 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: 11.336 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -110.344188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.344188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.344188 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -14.589 Base-Backbone interact. energy: 0.170 local terms energy: -69.446244 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: 3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -390.179685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179685 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.323 local terms energy: -137.841688 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -386.803315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.803315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803315 (E_RNA) where: Base-Base interactions energy: -260.922 where: short stacking energy: -106.490 Base-Backbone interact. energy: -3.197 local terms energy: -122.684016 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -346.470951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.470951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470951 (E_RNA) where: Base-Base interactions energy: -227.646 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.797 local terms energy: -118.028463 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -310.123601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123601 (E_RNA) where: Base-Base interactions energy: -189.696 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.352 local terms energy: -120.075924 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -303.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.438893 (E_RNA) where: Base-Base interactions energy: -190.541 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.424 local terms energy: -112.473270 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -301.713318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713318 (E_RNA) where: Base-Base interactions energy: -188.230 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.420 local terms energy: -113.063008 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -286.329223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329223 (E_RNA) where: Base-Base interactions energy: -176.164 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.289 local terms energy: -109.876508 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -26.253 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -128.134473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.134473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.134473 (E_RNA) where: Base-Base interactions energy: -48.197 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.102 local terms energy: -79.835135 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -122.403937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.403937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.403937 (E_RNA) where: Base-Base interactions energy: -38.903 where: short stacking energy: -38.563 Base-Backbone interact. energy: -0.509 local terms energy: -82.992305 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -117.243531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.243531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.243531 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -37.765 Base-Backbone interact. energy: 0.088 local terms energy: -68.388465 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: 1.542 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -393.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.814595 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -99.444 Base-Backbone interact. energy: 0.372 local terms energy: -119.293410 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -391.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.223687 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -99.908 Base-Backbone interact. energy: -0.369 local terms energy: -130.707970 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -341.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743995 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.225 local terms energy: -126.930607 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -30.124 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -311.312374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.312374 (E_RNA) where: Base-Base interactions energy: -194.719 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.280 local terms energy: -116.312967 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -355.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.357916 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.213 local terms energy: -127.225726 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -306.059074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.059074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.059074 (E_RNA) where: Base-Base interactions energy: -190.030 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.713 local terms energy: -115.316522 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -279.536843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.536843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.536843 (E_RNA) where: Base-Base interactions energy: -167.843 where: short stacking energy: -78.773 Base-Backbone interact. energy: 0.202 local terms energy: -111.895969 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -137.065301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.065301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.065301 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -48.607 Base-Backbone interact. energy: 0.513 local terms energy: -84.474576 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -120.104654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.104654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.104654 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -28.186 Base-Backbone interact. energy: 0.017 local terms energy: -85.274259 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 7.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -104.847206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.847206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.847206 (E_RNA) where: Base-Base interactions energy: -33.390 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.735 local terms energy: -70.722542 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -401.894207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.894207 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.353 local terms energy: -136.773617 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.538 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -382.955264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955264 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.295 local terms energy: -135.543027 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -304.282526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.282526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.282526 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -85.498 Base-Backbone interact. energy: 0.584 local terms energy: -115.132919 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -334.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.700608 (E_RNA) where: Base-Base interactions energy: -221.412 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.014 local terms energy: -113.274477 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.783 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -361.936245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.936245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936245 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.258 local terms energy: -126.247737 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -290.191617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.191617 (E_RNA) where: Base-Base interactions energy: -171.458 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.103 local terms energy: -118.630520 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -22.645 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -299.093281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.093281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.093281 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.317 local terms energy: -111.569356 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -128.823396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.823396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.823396 (E_RNA) where: Base-Base interactions energy: -55.641 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.283 local terms energy: -72.899328 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -7.003 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -130.838846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.838846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.838846 (E_RNA) where: Base-Base interactions energy: -52.288 where: short stacking energy: -40.432 Base-Backbone interact. energy: 1.479 local terms energy: -80.030526 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -123.481385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.481385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.481385 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.929 local terms energy: -91.818422 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -3.191 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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -421.504574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.504574 (E_RNA) where: Base-Base interactions energy: -282.391 where: short stacking energy: -111.055 Base-Backbone interact. energy: 0.010 local terms energy: -139.123460 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -380.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.538575 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.220 local terms energy: -115.345425 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -343.001352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.001352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.001352 (E_RNA) where: Base-Base interactions energy: -229.316 where: short stacking energy: -92.784 Base-Backbone interact. energy: 0.152 local terms energy: -113.837400 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -26.171 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -353.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461256 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.075 local terms energy: -113.560842 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -310.259010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.259010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.259010 (E_RNA) where: Base-Base interactions energy: -197.834 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.460 local terms energy: -111.964925 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -19.574 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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -293.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.852451 (E_RNA) where: Base-Base interactions energy: -187.361 where: short stacking energy: -87.901 Base-Backbone interact. energy: 0.356 local terms energy: -106.847406 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -23.896 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: 275 Temperature: 1.200000 Total energy: -286.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225191 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -73.460 Base-Backbone interact. energy: 2.249 local terms energy: -105.453713 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -17.322 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -127.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.088124 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -33.262 Base-Backbone interact. energy: -1.110 local terms energy: -83.597243 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -118.502581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.502581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.502581 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -24.160 Base-Backbone interact. energy: 1.666 local terms energy: -85.499681 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -122.127251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.127251 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.309 local terms energy: -71.362002 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: 2.500 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -407.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.269991 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.127 local terms energy: -143.626498 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -372.784309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784309 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -95.896 Base-Backbone interact. energy: 0.285 local terms energy: -112.260482 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -353.812673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.812673 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.007 local terms energy: -120.521383 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -29.160 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -320.301501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.301501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.301501 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.824 local terms energy: -121.203450 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -311.960055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.960055 (E_RNA) where: Base-Base interactions energy: -190.668 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.317 local terms energy: -120.975776 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -330.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.734550 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.138 local terms energy: -124.100219 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -27.142 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: 276 Temperature: 1.200000 Total energy: -282.859987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.859987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.859987 (E_RNA) where: Base-Base interactions energy: -183.046 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.336 local terms energy: -99.478188 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -20.971 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -128.255258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.255258 (E_RNA) where: Base-Base interactions energy: -58.869 where: short stacking energy: -42.876 Base-Backbone interact. energy: -0.361 local terms energy: -69.025790 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: 5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -127.343909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343909 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.233 local terms energy: -83.785012 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -104.119394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.119394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119394 (E_RNA) where: Base-Base interactions energy: -39.376 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.196 local terms energy: -64.548018 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.351 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -413.078639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.078639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.078639 (E_RNA) where: Base-Base interactions energy: -275.376 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.889 local terms energy: -136.813931 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -374.259772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.259772 (E_RNA) where: Base-Base interactions energy: -246.832 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.473 local terms energy: -126.954436 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -362.943663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.943663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.943663 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.113 local terms energy: -109.841201 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -9.837 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: 277 Temperature: 1.050000 Total energy: -301.857069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.857069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857069 (E_RNA) where: Base-Base interactions energy: -173.873 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.394 local terms energy: -127.589888 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -305.782302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782302 (E_RNA) where: Base-Base interactions energy: -185.361 where: short stacking energy: -76.425 Base-Backbone interact. energy: 2.031 local terms energy: -122.452321 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -20.454 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -294.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.906978 (E_RNA) where: Base-Base interactions energy: -179.944 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.136 local terms energy: -114.826887 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -288.970748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.970748 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.233 local terms energy: -109.814410 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.821 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -137.496125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.496125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.496125 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.763 local terms energy: -77.732528 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -123.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.248212 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -29.864 Base-Backbone interact. energy: 0.705 local terms energy: -93.219455 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -2.623 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -107.920785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.920785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.920785 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -24.555 Base-Backbone interact. energy: -0.426 local terms energy: -78.751231 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -9.733 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -413.125752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.125752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.125752 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -108.119 Base-Backbone interact. energy: 0.560 local terms energy: -141.075776 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -381.067102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.067102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.067102 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.078 local terms energy: -131.038906 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -347.252300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.252300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.252300 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -86.804 Base-Backbone interact. energy: 0.926 local terms energy: -117.929460 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -317.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.608937 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.599 local terms energy: -112.327910 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -20.960 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -334.624774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.624774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.624774 (E_RNA) where: Base-Base interactions energy: -223.646 where: short stacking energy: -98.393 Base-Backbone interact. energy: -0.312 local terms energy: -110.666791 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -28.895 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -290.413893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.413893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.413893 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -75.775 Base-Backbone interact. energy: -0.455 local terms energy: -106.960055 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -18.533 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -293.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.250555 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.503 local terms energy: -115.294392 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -144.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.395451 (E_RNA) where: Base-Base interactions energy: -49.841 where: short stacking energy: -47.044 Base-Backbone interact. energy: 1.199 local terms energy: -95.753465 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.516 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -122.534670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.534670 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -32.977 Base-Backbone interact. energy: -2.594 local terms energy: -64.195147 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -125.202633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.202633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.202633 (E_RNA) where: Base-Base interactions energy: -57.130 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.185 local terms energy: -67.887743 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -418.337293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.337293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.337293 (E_RNA) where: Base-Base interactions energy: -274.033 where: short stacking energy: -101.951 Base-Backbone interact. energy: -1.196 local terms energy: -143.107538 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.008 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -371.749168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.749168 (E_RNA) where: Base-Base interactions energy: -243.080 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.505 local terms energy: -129.173928 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.139 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -355.880708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.880708 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.231 local terms energy: -117.826832 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -29.024 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -337.074550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.074550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.074550 (E_RNA) where: Base-Base interactions energy: -210.997 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.658 local terms energy: -125.419732 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -305.465476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.465476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.465476 (E_RNA) where: Base-Base interactions energy: -188.935 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.827 local terms energy: -115.703227 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -21.426 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -295.785187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.785187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.785187 (E_RNA) where: Base-Base interactions energy: -186.272 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.581 local terms energy: -108.932285 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -293.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.340834 (E_RNA) where: Base-Base interactions energy: -178.798 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.721 local terms energy: -113.822042 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -130.301361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.301361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.301361 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.840 local terms energy: -72.111111 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -130.357478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.357478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.357478 (E_RNA) where: Base-Base interactions energy: -43.604 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.304 local terms energy: -86.450062 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -2.850 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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -123.524599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.524599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.524599 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.977 Base-Backbone interact. energy: 0.692 local terms energy: -81.892045 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -409.782089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.782089 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.447 local terms energy: -146.412097 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -35.124 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -379.405331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.405331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.405331 (E_RNA) where: Base-Base interactions energy: -246.928 where: short stacking energy: -110.230 Base-Backbone interact. energy: 0.172 local terms energy: -132.649375 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -364.098632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.098632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.098632 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.077 local terms energy: -129.472490 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -352.255116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.255116 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.196 local terms energy: -130.469058 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -303.210949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.210949 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.267 local terms energy: -122.354083 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -300.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.063298 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.257 local terms energy: -116.910223 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -26.268 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -289.232065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.232065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232065 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.060 local terms energy: -107.282990 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -152.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.495013 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -36.261 Base-Backbone interact. energy: 2.552 local terms energy: -94.039831 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -132.317554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.317554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.317554 (E_RNA) where: Base-Base interactions energy: -60.600 where: short stacking energy: -30.131 Base-Backbone interact. energy: -1.796 local terms energy: -69.921781 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -116.009716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.009716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.009716 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.741 local terms energy: -75.092935 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -406.373292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.373292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.373292 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -109.220 Base-Backbone interact. energy: 0.232 local terms energy: -133.756947 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -379.482810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.482810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.482810 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.386 local terms energy: -132.548985 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -382.211345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211345 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.110 local terms energy: -122.361086 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -346.972745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.972745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.972745 (E_RNA) where: Base-Base interactions energy: -224.384 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.234 local terms energy: -122.355050 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -316.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.783295 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -89.892 Base-Backbone interact. energy: 0.125 local terms energy: -123.349023 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -285.030982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.030982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.030982 (E_RNA) where: Base-Base interactions energy: -179.274 where: short stacking energy: -84.462 Base-Backbone interact. energy: 1.520 local terms energy: -107.276764 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -21.622 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -289.154271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.154271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.154271 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.153 local terms energy: -110.624928 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -28.646 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -144.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.790949 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -26.781 Base-Backbone interact. energy: 0.690 local terms energy: -79.420311 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -130.448765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.448765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.448765 (E_RNA) where: Base-Base interactions energy: -31.456 where: short stacking energy: -30.541 Base-Backbone interact. energy: -0.377 local terms energy: -98.615357 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -118.351725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.351725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.351725 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -33.689 Base-Backbone interact. energy: -0.080 local terms energy: -82.915227 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -420.601310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.601310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.601310 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.916 local terms energy: -137.885155 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -381.061574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061574 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.156 local terms energy: -128.323712 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -370.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.319073 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -90.511 Base-Backbone interact. energy: -1.290 local terms energy: -112.329080 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -28.212 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -318.713176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.713176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.713176 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.295 local terms energy: -118.712225 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -324.275407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.275407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275407 (E_RNA) where: Base-Base interactions energy: -207.702 where: short stacking energy: -89.693 Base-Backbone interact. energy: -0.061 local terms energy: -116.512446 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -301.693454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.693454 (E_RNA) where: Base-Base interactions energy: -178.936 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.104 local terms energy: -122.653352 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -292.475937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.475937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475937 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.167 local terms energy: -112.679287 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -124.301081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.301081 (E_RNA) where: Base-Base interactions energy: -46.904 where: short stacking energy: -30.308 Base-Backbone interact. energy: 2.881 local terms energy: -80.277973 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: 5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -133.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.149897 (E_RNA) where: Base-Base interactions energy: -64.122 where: short stacking energy: -45.188 Base-Backbone interact. energy: -1.010 local terms energy: -68.017965 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -110.627818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.627818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.627818 (E_RNA) where: Base-Base interactions energy: -25.205 where: short stacking energy: -22.483 Base-Backbone interact. energy: -0.250 local terms energy: -85.172880 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -417.967353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.967353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.967353 (E_RNA) where: Base-Base interactions energy: -271.149 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.151 local terms energy: -146.667511 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.523 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -384.672268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.672268 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -94.358 Base-Backbone interact. energy: -0.277 local terms energy: -121.517049 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -26.545 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -324.203872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.203872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203872 (E_RNA) where: Base-Base interactions energy: -195.753 where: short stacking energy: -89.025 Base-Backbone interact. energy: -1.257 local terms energy: -127.193748 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -24.073 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -320.176687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176687 (E_RNA) where: Base-Base interactions energy: -202.855 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.337 local terms energy: -116.984442 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -309.642719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.642719 (E_RNA) where: Base-Base interactions energy: -193.519 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.493 local terms energy: -116.616809 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -292.344242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.344242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.344242 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -77.705 Base-Backbone interact. energy: -0.823 local terms energy: -116.548346 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.103 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -236.182963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.182963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.182963 (E_RNA) where: Base-Base interactions energy: -129.726 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.213 local terms energy: -106.243612 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -15.649 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -119.612496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612496 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -24.431 Base-Backbone interact. energy: -1.028 local terms energy: -85.409924 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -146.209687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.209687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.209687 (E_RNA) where: Base-Base interactions energy: -76.902 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.336 local terms energy: -68.972144 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -106.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.024310 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -15.261 Base-Backbone interact. energy: -0.462 local terms energy: -61.941302 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: 9.304 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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -392.646260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646260 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -100.660 Base-Backbone interact. energy: 0.119 local terms energy: -130.843365 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -407.003301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.003301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.003301 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -103.730 Base-Backbone interact. energy: -1.965 local terms energy: -140.513474 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -337.484368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.484368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484368 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.118 local terms energy: -126.752467 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.480 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: 284 Temperature: 1.050000 Total energy: -301.406499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.406499 (E_RNA) where: Base-Base interactions energy: -180.315 where: short stacking energy: -88.698 Base-Backbone interact. energy: 2.908 local terms energy: -123.999370 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -306.973870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973870 (E_RNA) where: Base-Base interactions energy: -180.121 where: short stacking energy: -90.192 Base-Backbone interact. energy: -1.375 local terms energy: -125.477917 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -27.002 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -311.035127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035127 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.044 local terms energy: -122.958518 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.828 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -222.127562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.127562 (E_RNA) where: Base-Base interactions energy: -126.295 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.332 local terms energy: -95.500270 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -138.290253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.290253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.290253 (E_RNA) where: Base-Base interactions energy: -58.017 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.685 local terms energy: -79.587691 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -10.863 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -157.267356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.267356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.267356 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.044 local terms energy: -89.485647 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -13.044 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -114.586907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.586907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.586907 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.452 local terms energy: -78.820516 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -0.513 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -391.763572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.763572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763572 (E_RNA) where: Base-Base interactions energy: -262.077 where: short stacking energy: -101.754 Base-Backbone interact. energy: -0.647 local terms energy: -129.038812 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -398.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.343871 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -100.507 Base-Backbone interact. energy: -0.885 local terms energy: -128.470098 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.561 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -322.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.828498 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.047 local terms energy: -125.514548 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -311.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.577538 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -91.464 Base-Backbone interact. energy: 0.544 local terms energy: -125.004800 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -27.249 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: 285 Temperature: 1.100000 Total energy: -294.140294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.140294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.140294 (E_RNA) where: Base-Base interactions energy: -168.095 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.522 local terms energy: -125.522905 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -255.960233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960233 (E_RNA) where: Base-Base interactions energy: -151.160 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.846 local terms energy: -103.954310 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -226.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.026144 (E_RNA) where: Base-Base interactions energy: -134.514 where: short stacking energy: -58.224 Base-Backbone interact. energy: -1.145 local terms energy: -90.367831 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -143.167238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.167238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167238 (E_RNA) where: Base-Base interactions energy: -59.800 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.199 local terms energy: -83.168286 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -117.490811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.490811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.490811 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -27.540 Base-Backbone interact. energy: 0.152 local terms energy: -76.758036 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: 4.976 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -110.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.779134 (E_RNA) where: Base-Base interactions energy: -37.049 where: short stacking energy: -32.639 Base-Backbone interact. energy: -0.598 local terms energy: -73.132494 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: 5.029 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -410.437809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.437809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.437809 (E_RNA) where: Base-Base interactions energy: -280.864 where: short stacking energy: -110.452 Base-Backbone interact. energy: -1.255 local terms energy: -128.319615 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -33.290 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -386.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224362 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -100.381 Base-Backbone interact. energy: -0.671 local terms energy: -124.312397 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -328.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.518299 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.973 local terms energy: -125.903803 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -25.868 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -332.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592154 (E_RNA) where: Base-Base interactions energy: -212.468 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.009 local terms energy: -120.115268 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -293.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698998 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -80.698 Base-Backbone interact. energy: -1.141 local terms energy: -108.143134 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -283.217126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.217126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217126 (E_RNA) where: Base-Base interactions energy: -178.674 where: short stacking energy: -78.425 Base-Backbone interact. energy: -0.339 local terms energy: -104.203567 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -18.117 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -134.344274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.344274 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -35.637 Base-Backbone interact. energy: -0.251 local terms energy: -85.781877 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -4.758 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -211.963155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.963155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.963155 (E_RNA) where: Base-Base interactions energy: -122.015 where: short stacking energy: -51.881 Base-Backbone interact. energy: 0.407 local terms energy: -90.354277 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -4.975 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -129.509369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.509369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.509369 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.451 local terms energy: -78.641675 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -119.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.343548 (E_RNA) where: Base-Base interactions energy: -30.836 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.934 local terms energy: -87.572868 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -410.221954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.221954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.221954 (E_RNA) where: Base-Base interactions energy: -279.809 where: short stacking energy: -119.962 Base-Backbone interact. energy: 0.951 local terms energy: -131.364124 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -31.962 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -393.332107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.332107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.332107 (E_RNA) where: Base-Base interactions energy: -267.630 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.754 local terms energy: -124.947614 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -29.499 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -331.847415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847415 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.382 local terms energy: -108.577594 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -303.452322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452322 (E_RNA) where: Base-Base interactions energy: -184.374 where: short stacking energy: -77.774 Base-Backbone interact. energy: -0.185 local terms energy: -118.893529 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -292.158292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.158292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.158292 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.183 local terms energy: -120.988588 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -19.324 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -284.071384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.071384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.071384 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.799 local terms energy: -103.112417 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -141.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.900440 (E_RNA) where: Base-Base interactions energy: -74.286 where: short stacking energy: -31.113 Base-Backbone interact. energy: -1.506 local terms energy: -66.108107 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -189.991398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.991398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.991398 (E_RNA) where: Base-Base interactions energy: -98.979 where: short stacking energy: -42.153 Base-Backbone interact. energy: -0.994 local terms energy: -90.018738 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -122.288669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.288669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.288669 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.157 local terms energy: -80.379667 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -116.820826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.820826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.820826 (E_RNA) where: Base-Base interactions energy: -40.934 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.211 local terms energy: -75.676384 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -408.787938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.787938 (E_RNA) where: Base-Base interactions energy: -273.417 where: short stacking energy: -102.989 Base-Backbone interact. energy: 0.316 local terms energy: -135.686954 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -388.360631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.360631 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.365 local terms energy: -117.887547 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -23.989 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -374.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086173 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.482 local terms energy: -120.736681 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -301.795931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.795931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.795931 (E_RNA) where: Base-Base interactions energy: -187.679 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.131 local terms energy: -113.985823 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -21.133 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -311.011977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.011977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.011977 (E_RNA) where: Base-Base interactions energy: -194.687 where: short stacking energy: -95.254 Base-Backbone interact. energy: 0.047 local terms energy: -116.372311 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -289.143537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.143537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.143537 (E_RNA) where: Base-Base interactions energy: -172.738 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.300 local terms energy: -116.105894 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -153.796261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.796261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.796261 (E_RNA) where: Base-Base interactions energy: -77.190 where: short stacking energy: -53.297 Base-Backbone interact. energy: -0.265 local terms energy: -76.341436 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -9.933 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -130.548285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.548285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.548285 (E_RNA) where: Base-Base interactions energy: -45.147 where: short stacking energy: -24.525 Base-Backbone interact. energy: -0.345 local terms energy: -85.055981 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -6.139 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -121.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.398130 (E_RNA) where: Base-Base interactions energy: -40.891 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.422 local terms energy: -80.085024 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -112.959180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.959180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.959180 (E_RNA) where: Base-Base interactions energy: -27.104 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.071 local terms energy: -85.783932 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -409.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.641053 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -100.836 Base-Backbone interact. energy: 0.086 local terms energy: -133.935388 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.320 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -382.597339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.597339 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.271 local terms energy: -117.512226 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -379.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276831 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.060 local terms energy: -124.404520 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -312.420370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.420370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.420370 (E_RNA) where: Base-Base interactions energy: -190.803 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.112 local terms energy: -121.505567 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -279.266821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.266821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.266821 (E_RNA) where: Base-Base interactions energy: -176.322 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.129 local terms energy: -102.815548 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -179.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.218044 (E_RNA) where: Base-Base interactions energy: -88.100 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.496 local terms energy: -90.621167 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -279.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.431835 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.672 local terms energy: -103.267502 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -22.658 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: 289 Temperature: 1.250000 Total energy: -148.750273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.750273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.750273 (E_RNA) where: Base-Base interactions energy: -65.799 where: short stacking energy: -37.958 Base-Backbone interact. energy: -1.389 local terms energy: -81.562261 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -117.037293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.037293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.037293 (E_RNA) where: Base-Base interactions energy: -41.337 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.149 local terms energy: -75.550898 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -118.529649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.529649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.529649 (E_RNA) where: Base-Base interactions energy: -48.993 where: short stacking energy: -26.285 Base-Backbone interact. energy: 0.051 local terms energy: -69.587797 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -410.753123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.753123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.753123 (E_RNA) where: Base-Base interactions energy: -283.211 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.039 local terms energy: -127.502740 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -378.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.144910 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -94.171 Base-Backbone interact. energy: 0.108 local terms energy: -117.154734 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -29.375 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: 290 Temperature: 1.000000 Total energy: -382.653792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.653792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.653792 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -93.074 Base-Backbone interact. energy: 0.031 local terms energy: -129.992787 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -306.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.447021 (E_RNA) where: Base-Base interactions energy: -178.681 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.975 local terms energy: -126.791369 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -275.036701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.036701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.036701 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.433 local terms energy: -94.934501 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -14.456 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -150.102005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.102005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.102005 (E_RNA) where: Base-Base interactions energy: -58.494 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.850 local terms energy: -90.758711 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -281.427404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.427404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.427404 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -69.041 Base-Backbone interact. energy: -0.455 local terms energy: -108.493708 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -15.568 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -140.270659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.270659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270659 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.181 local terms energy: -84.248120 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -8.367 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -130.546765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.546765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.546765 (E_RNA) where: Base-Base interactions energy: -52.632 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.700 local terms energy: -77.214027 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -101.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.749105 (E_RNA) where: Base-Base interactions energy: -29.693 where: short stacking energy: -24.412 Base-Backbone interact. energy: 1.744 local terms energy: -73.800052 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 4.236 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -408.586413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.586413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.586413 (E_RNA) where: Base-Base interactions energy: -269.027 where: short stacking energy: -107.399 Base-Backbone interact. energy: 2.219 local terms energy: -141.778954 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -34.935 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -392.474574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.474574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.474574 (E_RNA) where: Base-Base interactions energy: -266.721 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.806 local terms energy: -124.948412 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -31.471 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -381.169898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.169898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.169898 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.244 local terms energy: -116.535180 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -24.277 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -292.695296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.695296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.695296 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.119 local terms energy: -113.591725 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -19.731 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -283.758934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.758934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758934 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -78.823 Base-Backbone interact. energy: -0.156 local terms energy: -109.539365 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -299.250411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.250411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250411 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.506 local terms energy: -107.060997 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.409 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -161.792451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.792451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.792451 (E_RNA) where: Base-Base interactions energy: -82.108 where: short stacking energy: -35.794 Base-Backbone interact. energy: -3.635 local terms energy: -76.049238 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -132.101037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.101037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.101037 (E_RNA) where: Base-Base interactions energy: -60.503 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.833 local terms energy: -70.765272 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: 2.168 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -115.207827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.207827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.207827 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -32.971 Base-Backbone interact. energy: -0.328 local terms energy: -78.417900 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -1.311 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -118.447665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447665 (E_RNA) where: Base-Base interactions energy: -38.857 where: short stacking energy: -27.616 Base-Backbone interact. energy: 2.070 local terms energy: -81.660450 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -424.285798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.285798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.285798 (E_RNA) where: Base-Base interactions energy: -276.893 where: short stacking energy: -118.371 Base-Backbone interact. energy: -0.398 local terms energy: -146.994614 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -389.658309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.658309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658309 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -96.539 Base-Backbone interact. energy: -1.140 local terms energy: -127.174224 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.261 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -380.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599254 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.146 local terms energy: -120.199530 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -291.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.263001 (E_RNA) where: Base-Base interactions energy: -185.036 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.300 local terms energy: -105.926810 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -19.546 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: 292 Temperature: 1.100000 Total energy: -292.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495327 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.052 local terms energy: -122.329648 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -23.446 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -284.874298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874298 (E_RNA) where: Base-Base interactions energy: -174.069 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.092 local terms energy: -110.713150 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -172.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.407989 (E_RNA) where: Base-Base interactions energy: -72.434 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.208 local terms energy: -99.765693 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -5.754 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -158.451866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.451866 (E_RNA) where: Base-Base interactions energy: -69.815 where: short stacking energy: -43.726 Base-Backbone interact. energy: 0.796 local terms energy: -89.432716 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -117.494040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.494040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.494040 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -35.672 Base-Backbone interact. energy: 0.660 local terms energy: -77.406151 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: 2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -104.836753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.836753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.836753 (E_RNA) where: Base-Base interactions energy: -42.629 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.844 local terms energy: -61.364048 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -416.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230965 (E_RNA) where: Base-Base interactions energy: -276.704 where: short stacking energy: -116.275 Base-Backbone interact. energy: -1.838 local terms energy: -137.688850 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -387.447079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.447079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.447079 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.446 local terms energy: -130.750641 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -364.623830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.623830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.623830 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.624 local terms energy: -119.229563 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -300.758585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758585 (E_RNA) where: Base-Base interactions energy: -175.947 where: short stacking energy: -82.976 Base-Backbone interact. energy: -1.082 local terms energy: -123.729815 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -27.585 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -300.050339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050339 (E_RNA) where: Base-Base interactions energy: -189.871 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.263 local terms energy: -109.915905 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -22.385 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -295.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.937134 (E_RNA) where: Base-Base interactions energy: -194.056 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.431 local terms energy: -101.450246 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -154.422987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.422987 (E_RNA) where: Base-Base interactions energy: -57.226 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.210 local terms energy: -96.987144 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -138.039397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.039397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.039397 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -33.480 Base-Backbone interact. energy: -1.630 local terms energy: -88.399961 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: 1.715 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858898 (E_RNA) where: Base-Base interactions energy: -44.149 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.008 local terms energy: -78.701762 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -10.618 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -127.401738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.401738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.401738 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -35.234 Base-Backbone interact. energy: -1.158 local terms energy: -87.718928 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 2.236 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: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -394.392881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.392881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.392881 (E_RNA) where: Base-Base interactions energy: -265.305 where: short stacking energy: -86.917 Base-Backbone interact. energy: -2.238 local terms energy: -126.849790 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -407.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.119800 (E_RNA) where: Base-Base interactions energy: -278.433 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.397 local terms energy: -128.289417 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -31.164 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: 294 Temperature: 1.000000 Total energy: -384.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094044 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.349 local terms energy: -123.674549 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -25.468 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: 294 Temperature: 1.050000 Total energy: -310.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.875978 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.311 local terms energy: -121.162306 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -23.255 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: 294 Temperature: 1.100000 Total energy: -296.478802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.478802 (E_RNA) where: Base-Base interactions energy: -170.485 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.108 local terms energy: -125.885933 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -295.810413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.810413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.810413 (E_RNA) where: Base-Base interactions energy: -175.186 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.111 local terms energy: -120.513763 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -23.828 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -148.650889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.650889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.650889 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -47.759 Base-Backbone interact. energy: 0.701 local terms energy: -98.588060 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -126.790843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790843 (E_RNA) where: Base-Base interactions energy: -40.668 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.791 local terms energy: -85.332246 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -119.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.660060 (E_RNA) where: Base-Base interactions energy: -39.413 where: short stacking energy: -20.083 Base-Backbone interact. energy: -1.103 local terms energy: -79.143369 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -124.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.169605 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.141 local terms energy: -77.255651 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -397.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768257 (E_RNA) where: Base-Base interactions energy: -264.888 where: short stacking energy: -102.239 Base-Backbone interact. energy: -1.950 local terms energy: -130.929879 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -406.768426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.768426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.768426 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -106.435 Base-Backbone interact. energy: -1.314 local terms energy: -139.398711 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -352.752753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.752753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.752753 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.383 local terms energy: -120.604965 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -296.425624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.425624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.425624 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.285 local terms energy: -116.772651 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -314.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640046 (E_RNA) where: Base-Base interactions energy: -203.963 where: short stacking energy: -81.995 Base-Backbone interact. energy: 0.053 local terms energy: -110.729657 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -23.266 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -289.423612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.423612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.423612 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.073 local terms energy: -111.366003 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -153.511070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.511070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.511070 (E_RNA) where: Base-Base interactions energy: -67.792 where: short stacking energy: -35.808 Base-Backbone interact. energy: -0.606 local terms energy: -85.112897 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -132.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.295893 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -35.738 Base-Backbone interact. energy: -1.092 local terms energy: -90.412535 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -6.948 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -124.037654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.037654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.037654 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.518 local terms energy: -85.180000 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -122.928046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.928046 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.496 local terms energy: -85.020220 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -12.316 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -403.135897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.135897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135897 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.420 local terms energy: -129.874212 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -405.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.586419 (E_RNA) where: Base-Base interactions energy: -275.541 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.433 local terms energy: -129.612235 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -31.725 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -357.727335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.727335 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.718 local terms energy: -130.335497 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -28.419 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: 296 Temperature: 1.050000 Total energy: -307.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890281 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.197 local terms energy: -123.444504 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -31.636 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -286.187428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.187428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.187428 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -72.748 Base-Backbone interact. energy: 0.599 local terms energy: -117.167573 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -294.692088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.692088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.692088 (E_RNA) where: Base-Base interactions energy: -186.306 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.450 local terms energy: -107.936195 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -23.896 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -147.051519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.051519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.051519 (E_RNA) where: Base-Base interactions energy: -45.864 where: short stacking energy: -41.561 Base-Backbone interact. energy: 0.572 local terms energy: -101.759122 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -132.990672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.990672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.990672 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -37.096 Base-Backbone interact. energy: -0.740 local terms energy: -93.230988 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -6.621 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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -128.748358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.748358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.748358 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.189 local terms energy: -84.776984 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -117.571211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.571211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.571211 (E_RNA) where: Base-Base interactions energy: -46.054 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.491 local terms energy: -71.026578 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: 1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -408.280918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.280918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280918 (E_RNA) where: Base-Base interactions energy: -275.106 where: short stacking energy: -106.619 Base-Backbone interact. energy: -1.289 local terms energy: -131.885510 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -398.225523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.225523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.225523 (E_RNA) where: Base-Base interactions energy: -264.726 where: short stacking energy: -94.152 Base-Backbone interact. energy: 1.120 local terms energy: -134.619735 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -30.241 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -352.517596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.517596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517596 (E_RNA) where: Base-Base interactions energy: -229.470 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.509 local terms energy: -122.538648 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -331.231306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231306 (E_RNA) where: Base-Base interactions energy: -218.962 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.112 local terms energy: -112.158059 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -300.284648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.284648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.284648 (E_RNA) where: Base-Base interactions energy: -185.997 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.018 local terms energy: -114.269060 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -26.898 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -298.404223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.404223 (E_RNA) where: Base-Base interactions energy: -178.055 where: short stacking energy: -87.495 Base-Backbone interact. energy: -1.080 local terms energy: -119.269597 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -156.020940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.020940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.020940 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -34.923 Base-Backbone interact. energy: -1.048 local terms energy: -86.854084 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -120.528042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.528042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.528042 (E_RNA) where: Base-Base interactions energy: -29.875 where: short stacking energy: -26.708 Base-Backbone interact. energy: 0.829 local terms energy: -91.482131 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -112.606961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.606961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.606961 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -23.191 Base-Backbone interact. energy: -0.838 local terms energy: -74.029346 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -116.611428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.611428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.611428 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.384 local terms energy: -79.488629 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -412.591713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.591713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.591713 (E_RNA) where: Base-Base interactions energy: -276.445 where: short stacking energy: -112.236 Base-Backbone interact. energy: -1.164 local terms energy: -134.983630 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -31.089 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -389.829323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.829323 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.486 local terms energy: -130.771738 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -31.683 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: 298 Temperature: 1.000000 Total energy: -358.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.676138 (E_RNA) where: Base-Base interactions energy: -232.799 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.500 local terms energy: -125.377655 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -28.279 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -310.691656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.691656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.691656 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.505 local terms energy: -110.259718 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -307.166849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.166849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.166849 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.603 local terms energy: -124.638001 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -294.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080090 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.115 local terms energy: -108.677637 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -134.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.312353 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.236 local terms energy: -84.889249 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -124.317560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317560 (E_RNA) where: Base-Base interactions energy: -35.755 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.227 local terms energy: -88.335557 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -121.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.016612 (E_RNA) where: Base-Base interactions energy: -51.149 where: short stacking energy: -42.699 Base-Backbone interact. energy: -1.080 local terms energy: -68.787552 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: 3.425 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -118.654519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.654519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.654519 (E_RNA) where: Base-Base interactions energy: -31.530 where: short stacking energy: -25.366 Base-Backbone interact. energy: 2.376 local terms energy: -89.499911 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -3.471 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -415.303291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.303291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.303291 (E_RNA) where: Base-Base interactions energy: -271.269 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.663 local terms energy: -143.371280 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.466 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -397.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.581740 (E_RNA) where: Base-Base interactions energy: -268.623 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.274 local terms energy: -128.685137 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -359.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.124304 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -89.250 Base-Backbone interact. energy: -1.212 local terms energy: -132.221655 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -310.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.054992 (E_RNA) where: Base-Base interactions energy: -188.674 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.104 local terms energy: -121.277316 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -27.735 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -311.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.533944 (E_RNA) where: Base-Base interactions energy: -202.942 where: short stacking energy: -92.058 Base-Backbone interact. energy: -1.229 local terms energy: -107.363422 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -291.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.573332 (E_RNA) where: Base-Base interactions energy: -178.411 where: short stacking energy: -85.129 Base-Backbone interact. energy: -0.386 local terms energy: -112.776223 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -166.223688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.223688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.223688 (E_RNA) where: Base-Base interactions energy: -79.500 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.718 local terms energy: -86.006181 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -7.560 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -170.132499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.132499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.132499 (E_RNA) where: Base-Base interactions energy: -72.352 where: short stacking energy: -46.732 Base-Backbone interact. energy: -1.099 local terms energy: -96.681497 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -123.307942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.307942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.307942 (E_RNA) where: Base-Base interactions energy: -41.092 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.425 local terms energy: -81.791209 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: 2.025 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -124.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.113182 (E_RNA) where: Base-Base interactions energy: -57.527 where: short stacking energy: -22.249 Base-Backbone interact. energy: 0.383 local terms energy: -66.969379 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -410.095389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.095389 (E_RNA) where: Base-Base interactions energy: -281.084 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.953 local terms energy: -128.059005 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -32.169 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: 300 Temperature: 0.950000 Total energy: -387.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774399 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.182 local terms energy: -137.831068 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -33.729 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -360.465020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.465020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465020 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.784 local terms energy: -128.977964 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -31.294 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -326.303204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.303204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303204 (E_RNA) where: Base-Base interactions energy: -198.905 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.953 local terms energy: -128.351131 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -291.617582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.617582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.617582 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -74.080 Base-Backbone interact. energy: 0.292 local terms energy: -115.975001 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.665 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -285.362028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.362028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.362028 (E_RNA) where: Base-Base interactions energy: -176.869 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.391 local terms energy: -108.102118 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -167.790121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.790121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.790121 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.587 local terms energy: -86.057274 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -131.256809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.256809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.256809 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -25.850 Base-Backbone interact. energy: -1.718 local terms energy: -81.310579 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -111.731071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731071 (E_RNA) where: Base-Base interactions energy: -27.909 where: short stacking energy: -27.681 Base-Backbone interact. energy: -1.878 local terms energy: -81.944413 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -117.348398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.348398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.348398 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -27.345 Base-Backbone interact. energy: -0.657 local terms energy: -73.474497 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -409.077267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.077267 (E_RNA) where: Base-Base interactions energy: -278.725 where: short stacking energy: -110.327 Base-Backbone interact. energy: -1.123 local terms energy: -129.229482 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -407.094396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.094396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.094396 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -102.828 Base-Backbone interact. energy: -1.122 local terms energy: -137.346415 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -378.048180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.048180 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -91.624 Base-Backbone interact. energy: -1.016 local terms energy: -123.047489 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -298.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.046036 (E_RNA) where: Base-Base interactions energy: -193.848 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.851 local terms energy: -103.346987 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -324.064671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.064671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.064671 (E_RNA) where: Base-Base interactions energy: -214.446 where: short stacking energy: -83.165 Base-Backbone interact. energy: -1.574 local terms energy: -108.044529 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -283.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.829535 (E_RNA) where: Base-Base interactions energy: -176.122 where: short stacking energy: -80.249 Base-Backbone interact. energy: 0.783 local terms energy: -108.491263 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -131.132454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.132454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.132454 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -31.738 Base-Backbone interact. energy: 0.320 local terms energy: -77.170074 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -3.186 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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -139.969038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.969038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.969038 (E_RNA) where: Base-Base interactions energy: -52.560 where: short stacking energy: -32.164 Base-Backbone interact. energy: -0.153 local terms energy: -87.256080 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -122.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.298919 (E_RNA) where: Base-Base interactions energy: -35.503 where: short stacking energy: -32.230 Base-Backbone interact. energy: -0.223 local terms energy: -86.573116 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -111.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.231198 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.461 local terms energy: -75.502794 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: 5.648 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -412.198421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.198421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.198421 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -111.908 Base-Backbone interact. energy: -1.160 local terms energy: -121.409626 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -379.988575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.988575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.988575 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -97.811 Base-Backbone interact. energy: -2.272 local terms energy: -124.749602 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -373.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838783 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -91.806 Base-Backbone interact. energy: -1.819 local terms energy: -124.604829 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -27.155 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -306.305476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.305476 (E_RNA) where: Base-Base interactions energy: -185.125 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.272 local terms energy: -120.908363 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -347.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.698367 (E_RNA) where: Base-Base interactions energy: -237.407 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.626 local terms energy: -109.664822 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -294.956400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.956400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.956400 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.182 local terms energy: -112.406944 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -21.274 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -143.061188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.061188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.061188 (E_RNA) where: Base-Base interactions energy: -55.246 where: short stacking energy: -35.066 Base-Backbone interact. energy: 0.253 local terms energy: -88.068437 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -132.952942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.952942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.952942 (E_RNA) where: Base-Base interactions energy: -56.470 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.242 local terms energy: -76.240489 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: 4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -130.594988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.594988 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -26.180 Base-Backbone interact. energy: -1.209 local terms energy: -73.218250 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 0.807 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -125.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196506 (E_RNA) where: Base-Base interactions energy: -53.100 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.459 local terms energy: -71.637604 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -413.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.438206 (E_RNA) where: Base-Base interactions energy: -282.420 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.752 local terms energy: -130.266383 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -401.352729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.352729 (E_RNA) where: Base-Base interactions energy: -274.587 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.469 local terms energy: -126.296734 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -385.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724170 (E_RNA) where: Base-Base interactions energy: -251.767 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.529 local terms energy: -133.428004 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.392 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -336.918260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.918260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.918260 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.466 local terms energy: -124.581627 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -298.609021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.609021 (E_RNA) where: Base-Base interactions energy: -187.866 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.290 local terms energy: -110.453792 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -285.370718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370718 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.320 local terms energy: -113.787207 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -137.308772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.308772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.308772 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -43.602 Base-Backbone interact. energy: -0.348 local terms energy: -86.764628 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -1.288 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: 303 Temperature: 1.250000 Total energy: -144.333659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.333659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.333659 (E_RNA) where: Base-Base interactions energy: -59.104 where: short stacking energy: -45.919 Base-Backbone interact. energy: 0.735 local terms energy: -85.964422 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.634 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -123.178046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178046 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.428 local terms energy: -85.083738 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -5.792 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: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -120.244393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.244393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244393 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.317 local terms energy: -77.053238 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -410.708380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.708380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.708380 (E_RNA) where: Base-Base interactions energy: -274.065 where: short stacking energy: -101.555 Base-Backbone interact. energy: 0.540 local terms energy: -137.183409 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -379.054827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.054827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.054827 (E_RNA) where: Base-Base interactions energy: -249.907 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.545 local terms energy: -128.603012 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -344.851118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.851118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.851118 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.335 local terms energy: -121.711733 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -30.246 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: 304 Temperature: 1.050000 Total energy: -348.734567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.734567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.734567 (E_RNA) where: Base-Base interactions energy: -233.651 where: short stacking energy: -95.363 Base-Backbone interact. energy: -1.425 local terms energy: -113.658511 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -291.884894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.884894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.884894 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.367 local terms energy: -117.801723 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -24.329 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -304.005974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.005974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005974 (E_RNA) where: Base-Base interactions energy: -185.030 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.128 local terms energy: -118.847977 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.885 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -161.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.006618 (E_RNA) where: Base-Base interactions energy: -73.784 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.437 local terms energy: -86.785597 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -141.280097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.280097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.280097 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.549 local terms energy: -77.754682 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -114.193785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.193785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.193785 (E_RNA) where: Base-Base interactions energy: -42.396 where: short stacking energy: -31.466 Base-Backbone interact. energy: -0.369 local terms energy: -71.429413 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -2.448 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -108.524781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.524781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524781 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -23.953 Base-Backbone interact. energy: -0.619 local terms energy: -74.948984 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 3.069 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -413.536261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.536261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.536261 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -104.804 Base-Backbone interact. energy: -1.133 local terms energy: -131.848645 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -32.924 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -389.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354199 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -105.251 Base-Backbone interact. energy: 1.289 local terms energy: -135.990079 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -36.854 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -343.965299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.965299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.965299 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.284 local terms energy: -118.851606 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -28.577 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -332.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.928018 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.394 local terms energy: -110.837185 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -299.365238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.365238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.365238 (E_RNA) where: Base-Base interactions energy: -187.990 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.158 local terms energy: -111.217555 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -302.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050408 (E_RNA) where: Base-Base interactions energy: -181.188 where: short stacking energy: -87.155 Base-Backbone interact. energy: 1.852 local terms energy: -122.714864 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -132.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.259002 (E_RNA) where: Base-Base interactions energy: -48.476 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.663 local terms energy: -83.119897 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -1.415 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -136.768850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.768850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.768850 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.116 local terms energy: -87.431045 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -110.980618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.980618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.980618 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -20.585 Base-Backbone interact. energy: -0.510 local terms energy: -79.920438 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: 11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -120.449682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.449682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.449682 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -27.310 Base-Backbone interact. energy: -1.299 local terms energy: -91.278272 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -12.820 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -413.509628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.509628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.509628 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -104.682 Base-Backbone interact. energy: -0.505 local terms energy: -135.045817 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -29.455 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: 306 Temperature: 0.950000 Total energy: -380.527564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.527564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.527564 (E_RNA) where: Base-Base interactions energy: -255.833 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.176 local terms energy: -124.518734 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -339.478702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.478702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.478702 (E_RNA) where: Base-Base interactions energy: -210.777 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.108 local terms energy: -128.594176 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -322.586398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.586398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586398 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -85.781 Base-Backbone interact. energy: 1.722 local terms energy: -127.091807 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -321.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.349819 (E_RNA) where: Base-Base interactions energy: -208.783 where: short stacking energy: -93.233 Base-Backbone interact. energy: 0.047 local terms energy: -112.613805 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -291.727438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.727438 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -74.225 Base-Backbone interact. energy: 0.205 local terms energy: -115.394887 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -21.567 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -138.205862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.205862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.205862 (E_RNA) where: Base-Base interactions energy: -38.334 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.239 local terms energy: -98.633596 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -139.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690914 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.325 local terms energy: -76.430238 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -147.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.349533 (E_RNA) where: Base-Base interactions energy: -56.715 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.344 local terms energy: -90.290127 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -104.160012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.160012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.160012 (E_RNA) where: Base-Base interactions energy: -20.332 where: short stacking energy: -18.761 Base-Backbone interact. energy: -0.115 local terms energy: -83.713004 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -403.232526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.232526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.232526 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.500 local terms energy: -130.073404 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -34.660 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -372.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.247119 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -102.844 Base-Backbone interact. energy: -1.082 local terms energy: -129.874777 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -348.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690242 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.174 local terms energy: -125.428139 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -308.834884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.834884 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.209 local terms energy: -119.122291 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -316.292710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.292710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.292710 (E_RNA) where: Base-Base interactions energy: -208.454 where: short stacking energy: -90.130 Base-Backbone interact. energy: -1.079 local terms energy: -106.759847 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -24.570 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -290.712698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.712698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.712698 (E_RNA) where: Base-Base interactions energy: -176.430 where: short stacking energy: -83.474 Base-Backbone interact. energy: 1.191 local terms energy: -115.473732 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -17.184 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -180.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.020153 (E_RNA) where: Base-Base interactions energy: -88.837 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.341 local terms energy: -90.842318 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -119.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685527 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.354 local terms energy: -85.319243 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -119.910832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.910832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.910832 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -25.539 Base-Backbone interact. energy: 0.210 local terms energy: -78.375629 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: 12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -167.434439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.434439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.434439 (E_RNA) where: Base-Base interactions energy: -85.883 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.580 local terms energy: -80.970596 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -3.261 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -403.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.838063 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.067 local terms energy: -126.898704 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -368.260862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260862 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -97.750 Base-Backbone interact. energy: -2.721 local terms energy: -138.371807 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -32.617 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -365.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.564891 (E_RNA) where: Base-Base interactions energy: -243.655 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.372 local terms energy: -121.538064 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -23.940 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -319.836371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.836371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.836371 (E_RNA) where: Base-Base interactions energy: -200.508 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.839 local terms energy: -118.488830 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -312.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.912546 (E_RNA) where: Base-Base interactions energy: -187.930 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.118 local terms energy: -124.864950 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -302.743400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.743400 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.246 local terms energy: -106.424095 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -152.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.810951 (E_RNA) where: Base-Base interactions energy: -80.464 where: short stacking energy: -42.395 Base-Backbone interact. energy: 0.985 local terms energy: -73.331537 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -126.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.421007 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -34.403 Base-Backbone interact. energy: 1.024 local terms energy: -90.358758 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -118.596099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.596099 (E_RNA) where: Base-Base interactions energy: -43.853 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.313 local terms energy: -74.430098 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -117.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.579041 (E_RNA) where: Base-Base interactions energy: -42.714 where: short stacking energy: -30.420 Base-Backbone interact. energy: -2.071 local terms energy: -72.793842 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: 7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -406.000398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.000398 (E_RNA) where: Base-Base interactions energy: -267.555 where: short stacking energy: -107.371 Base-Backbone interact. energy: -1.519 local terms energy: -136.925685 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -373.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262334 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.331 local terms energy: -126.816496 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -26.262 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -359.456687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456687 (E_RNA) where: Base-Base interactions energy: -232.832 where: short stacking energy: -106.042 Base-Backbone interact. energy: 0.717 local terms energy: -127.341893 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -333.154176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.154176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.154176 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.834 local terms energy: -113.712284 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -296.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.348450 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -86.642 Base-Backbone interact. energy: 0.368 local terms energy: -112.373741 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -289.311019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.311019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311019 (E_RNA) where: Base-Base interactions energy: -186.548 where: short stacking energy: -77.203 Base-Backbone interact. energy: 0.312 local terms energy: -103.074957 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -169.254135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.254135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.254135 (E_RNA) where: Base-Base interactions energy: -86.056 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.574 local terms energy: -82.623906 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -143.906277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.906277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.906277 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -34.995 Base-Backbone interact. energy: -1.385 local terms energy: -94.154409 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -132.067703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.067703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.067703 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.369 local terms energy: -80.494213 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -112.262220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.262220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.262220 (E_RNA) where: Base-Base interactions energy: -35.420 where: short stacking energy: -20.630 Base-Backbone interact. energy: -0.861 local terms energy: -75.980790 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: 9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -414.872613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.872613 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -111.667 Base-Backbone interact. energy: -1.482 local terms energy: -130.769116 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -363.270273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.270273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.270273 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.514 local terms energy: -124.274986 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -346.724668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.724668 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.294 local terms energy: -124.616877 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -30.647 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -329.467380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.467380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.467380 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.279 local terms energy: -126.636727 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.146 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: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -295.857560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.857560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.857560 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.339 local terms energy: -112.355979 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -289.310227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.310227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.310227 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.444 local terms energy: -110.125122 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -131.651872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.651872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.651872 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -33.305 Base-Backbone interact. energy: 1.118 local terms energy: -74.997139 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -1.774 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -124.302289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.302289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.302289 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -35.112 Base-Backbone interact. energy: -1.011 local terms energy: -86.545914 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -142.236344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.236344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.236344 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.992 local terms energy: -83.932719 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -116.656558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.656558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.656558 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -23.466 Base-Backbone interact. energy: 0.008 local terms energy: -81.918775 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -5.695 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -412.813235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.813235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.813235 (E_RNA) where: Base-Base interactions energy: -272.377 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.727 local terms energy: -139.709196 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.660 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -376.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528123 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.078 local terms energy: -138.326194 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -353.857034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.857034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.857034 (E_RNA) where: Base-Base interactions energy: -228.247 where: short stacking energy: -92.412 Base-Backbone interact. energy: -1.200 local terms energy: -124.410151 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -23.734 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -319.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936344 (E_RNA) where: Base-Base interactions energy: -197.267 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.200 local terms energy: -122.469219 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.433 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -294.347890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.347890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.347890 (E_RNA) where: Base-Base interactions energy: -185.029 where: short stacking energy: -71.292 Base-Backbone interact. energy: 0.700 local terms energy: -110.018356 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -285.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512010 (E_RNA) where: Base-Base interactions energy: -168.494 where: short stacking energy: -75.771 Base-Backbone interact. energy: -1.017 local terms energy: -116.001770 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -149.423999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.423999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.423999 (E_RNA) where: Base-Base interactions energy: -69.423 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.522 local terms energy: -79.479220 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -155.348462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348462 (E_RNA) where: Base-Base interactions energy: -75.094 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.366 local terms energy: -79.887950 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: 5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -115.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858554 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -28.729 Base-Backbone interact. energy: -1.835 local terms energy: -80.965481 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -113.391279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.391279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.391279 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.751 local terms energy: -74.030029 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -3.710 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: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -426.128687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.128687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128687 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -115.393 Base-Backbone interact. energy: -1.850 local terms energy: -144.057045 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -378.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250644 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.948 local terms energy: -126.092060 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -403.842851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.842851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.842851 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -103.624 Base-Backbone interact. energy: -1.529 local terms energy: -125.604328 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -29.358 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -333.606729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.606729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.606729 (E_RNA) where: Base-Base interactions energy: -208.179 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.087 local terms energy: -125.340851 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -302.372504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.372504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.372504 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.400 local terms energy: -119.567732 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -24.643 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -315.030411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030411 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -83.635 Base-Backbone interact. energy: -1.553 local terms energy: -113.488438 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -161.351003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.351003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.351003 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.359 local terms energy: -96.007957 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -10.399 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -150.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.741621 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -36.615 Base-Backbone interact. energy: -0.382 local terms energy: -78.211539 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -121.027709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.027709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.027709 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -38.561 Base-Backbone interact. energy: -1.128 local terms energy: -74.777234 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -121.973532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.973532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.973532 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.347 local terms energy: -89.830695 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -417.503614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.503614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503614 (E_RNA) where: Base-Base interactions energy: -282.132 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.285 local terms energy: -135.086784 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -380.313168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.313168 (E_RNA) where: Base-Base interactions energy: -253.833 where: short stacking energy: -91.874 Base-Backbone interact. energy: -0.416 local terms energy: -126.064215 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -24.622 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: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -343.389793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.389793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389793 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -96.653 Base-Backbone interact. energy: 0.113 local terms energy: -122.767326 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.379 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -322.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.541989 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -81.641 Base-Backbone interact. energy: -3.374 local terms energy: -120.946679 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.977 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -314.917660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.917660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.917660 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.144 local terms energy: -122.828523 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -26.501 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -310.790269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.790269 (E_RNA) where: Base-Base interactions energy: -209.586 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.256 local terms energy: -100.948206 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -20.395 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -235.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.401689 (E_RNA) where: Base-Base interactions energy: -129.473 where: short stacking energy: -60.433 Base-Backbone interact. energy: 0.081 local terms energy: -106.009535 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -158.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131011 (E_RNA) where: Base-Base interactions energy: -72.024 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.484 local terms energy: -85.623892 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -18.768 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -127.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.117639 (E_RNA) where: Base-Base interactions energy: -34.707 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.622 local terms energy: -91.788922 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -17.941 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -109.720755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.720755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.720755 (E_RNA) where: Base-Base interactions energy: -33.426 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.208 local terms energy: -76.086653 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -404.291332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.291332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.291332 (E_RNA) where: Base-Base interactions energy: -273.432 where: short stacking energy: -110.205 Base-Backbone interact. energy: 0.032 local terms energy: -130.890502 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -381.156092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156092 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -91.821 Base-Backbone interact. energy: 0.167 local terms energy: -123.900173 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -325.885404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.885404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.885404 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -88.324 Base-Backbone interact. energy: 1.037 local terms energy: -116.433559 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -336.571205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571205 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -89.285 Base-Backbone interact. energy: 0.324 local terms energy: -120.050408 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -307.114600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.114600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.114600 (E_RNA) where: Base-Base interactions energy: -185.130 where: short stacking energy: -81.604 Base-Backbone interact. energy: 0.227 local terms energy: -122.211124 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -23.694 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -291.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.901367 (E_RNA) where: Base-Base interactions energy: -177.646 where: short stacking energy: -69.536 Base-Backbone interact. energy: 1.888 local terms energy: -116.144231 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -21.497 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -289.102130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.102130 (E_RNA) where: Base-Base interactions energy: -173.708 where: short stacking energy: -85.680 Base-Backbone interact. energy: 0.237 local terms energy: -115.630570 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -124.899863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899863 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.104 local terms energy: -90.330870 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -144.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.157050 (E_RNA) where: Base-Base interactions energy: -55.181 where: short stacking energy: -26.186 Base-Backbone interact. energy: -1.182 local terms energy: -87.793881 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 4.443 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -112.538449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.538449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.538449 (E_RNA) where: Base-Base interactions energy: -31.765 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.598 local terms energy: -80.174884 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -6.517 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -422.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.364312 (E_RNA) where: Base-Base interactions energy: -285.028 where: short stacking energy: -117.395 Base-Backbone interact. energy: 0.344 local terms energy: -137.680136 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -36.184 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -384.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.948073 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -93.432 Base-Backbone interact. energy: 0.064 local terms energy: -117.662108 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -330.601326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.601326 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.391 local terms energy: -119.253452 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -24.643 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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -313.343587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.343587 (E_RNA) where: Base-Base interactions energy: -195.976 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.026 local terms energy: -117.341780 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -326.773687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.773687 (E_RNA) where: Base-Base interactions energy: -211.717 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.738 local terms energy: -114.318572 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.039 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -300.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.430096 (E_RNA) where: Base-Base interactions energy: -181.930 where: short stacking energy: -86.671 Base-Backbone interact. energy: -1.544 local terms energy: -116.956548 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -290.379036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.379036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.379036 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.089 local terms energy: -117.307180 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -15.393 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -165.436514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.436514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.436514 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.226 local terms energy: -94.313424 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -5.089 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -119.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.132732 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -33.689 Base-Backbone interact. energy: -1.281 local terms energy: -79.588478 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -114.832712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.832712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.832712 (E_RNA) where: Base-Base interactions energy: -35.934 where: short stacking energy: -31.540 Base-Backbone interact. energy: 0.640 local terms energy: -79.539139 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -396.017217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.017217 (E_RNA) where: Base-Base interactions energy: -258.804 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.286 local terms energy: -136.927252 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -391.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.866766 (E_RNA) where: Base-Base interactions energy: -265.221 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.297 local terms energy: -126.348410 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -314.338815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.338815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338815 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.146 local terms energy: -130.473256 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -317.033248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.033248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.033248 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -92.925 Base-Backbone interact. energy: 0.716 local terms energy: -113.137462 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -23.017 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -300.662730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.662730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.662730 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.996 local terms energy: -113.138927 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -287.984548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.984548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984548 (E_RNA) where: Base-Base interactions energy: -181.225 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.154 local terms energy: -106.605143 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -280.412462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.412462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412462 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.133 local terms energy: -102.932819 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -130.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.361474 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -36.636 Base-Backbone interact. energy: -0.206 local terms energy: -79.698937 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -13.782 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -115.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.362647 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.455 local terms energy: -84.325456 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -111.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.992853 (E_RNA) where: Base-Base interactions energy: -34.663 where: short stacking energy: -23.384 Base-Backbone interact. energy: -0.522 local terms energy: -76.808013 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -400.771250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.771250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.771250 (E_RNA) where: Base-Base interactions energy: -276.737 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.272 local terms energy: -123.762266 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.974 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -385.907792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.907792 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.200 local terms energy: -116.227919 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -319.438834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.438834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.438834 (E_RNA) where: Base-Base interactions energy: -185.407 where: short stacking energy: -89.465 Base-Backbone interact. energy: -0.254 local terms energy: -133.777545 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -29.329 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -332.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.898720 (E_RNA) where: Base-Base interactions energy: -219.244 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.142 local terms energy: -113.512276 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.926 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -298.599243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.599243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.599243 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.684 local terms energy: -110.562726 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.638 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -294.858793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858793 (E_RNA) where: Base-Base interactions energy: -186.849 where: short stacking energy: -85.974 Base-Backbone interact. energy: 0.779 local terms energy: -108.789201 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -265.539319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.539319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539319 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -72.675 Base-Backbone interact. energy: 1.519 local terms energy: -104.678632 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -143.586220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.586220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.586220 (E_RNA) where: Base-Base interactions energy: -51.616 where: short stacking energy: -46.248 Base-Backbone interact. energy: -0.235 local terms energy: -91.735253 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -118.279154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279154 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.680 local terms energy: -79.454614 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -111.892338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.892338 (E_RNA) where: Base-Base interactions energy: -38.013 where: short stacking energy: -16.875 Base-Backbone interact. energy: 0.160 local terms energy: -74.040082 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 1.202 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -395.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838280 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -103.894 Base-Backbone interact. energy: -0.138 local terms energy: -133.015178 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -380.731209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731209 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.220 local terms energy: -123.647805 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -27.519 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -331.357049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.357049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357049 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.911 local terms energy: -120.219662 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -317.594595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.594595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.594595 (E_RNA) where: Base-Base interactions energy: -194.992 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.158 local terms energy: -122.444838 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.050 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -303.325779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.325779 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.301 local terms energy: -116.574940 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -279.748322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.748322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.748322 (E_RNA) where: Base-Base interactions energy: -170.514 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.202 local terms energy: -109.033069 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -245.054500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.054500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.054500 (E_RNA) where: Base-Base interactions energy: -137.953 where: short stacking energy: -67.330 Base-Backbone interact. energy: 1.338 local terms energy: -108.439495 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -138.747826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747826 (E_RNA) where: Base-Base interactions energy: -56.398 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.338 local terms energy: -82.011462 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -117.861901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861901 (E_RNA) where: Base-Base interactions energy: -32.158 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.224 local terms energy: -85.479391 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -17.301 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -107.334074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.334074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334074 (E_RNA) where: Base-Base interactions energy: -38.831 where: short stacking energy: -34.316 Base-Backbone interact. energy: -0.008 local terms energy: -68.495383 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: 4.659 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -405.265335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.265335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.265335 (E_RNA) where: Base-Base interactions energy: -269.369 where: short stacking energy: -103.251 Base-Backbone interact. energy: 2.398 local terms energy: -138.294726 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -15.235 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -374.849696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.849696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849696 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.876 local terms energy: -132.537547 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -344.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.059603 (E_RNA) where: Base-Base interactions energy: -216.194 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.128 local terms energy: -127.737541 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.664 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -305.843023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.843023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.843023 (E_RNA) where: Base-Base interactions energy: -182.638 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.289 local terms energy: -122.915178 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -308.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.412323 (E_RNA) where: Base-Base interactions energy: -188.800 where: short stacking energy: -89.123 Base-Backbone interact. energy: 0.817 local terms energy: -120.428892 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.721 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -275.232340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.232340 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.603 local terms energy: -105.860719 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -276.760299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.760299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760299 (E_RNA) where: Base-Base interactions energy: -167.389 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.409 local terms energy: -108.962730 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -143.019801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.019801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.019801 (E_RNA) where: Base-Base interactions energy: -59.587 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.649 local terms energy: -82.784495 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -114.095878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095878 (E_RNA) where: Base-Base interactions energy: -34.331 where: short stacking energy: -13.735 Base-Backbone interact. energy: -0.288 local terms energy: -79.476843 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: 8.000 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -114.493731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.493731 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -32.930 Base-Backbone interact. energy: -0.507 local terms energy: -64.247857 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: 4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -407.717325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717325 (E_RNA) where: Base-Base interactions energy: -278.445 where: short stacking energy: -103.292 Base-Backbone interact. energy: -1.509 local terms energy: -127.763619 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -380.926344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.926344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.926344 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -100.001 Base-Backbone interact. energy: -0.424 local terms energy: -114.118955 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.875 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: 320 Temperature: 1.000000 Total energy: -323.467777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.467777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.467777 (E_RNA) where: Base-Base interactions energy: -204.354 where: short stacking energy: -75.873 Base-Backbone interact. energy: 0.027 local terms energy: -119.140340 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -327.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.362327 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.092 local terms energy: -123.770617 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -280.196778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.196778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196778 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.221 local terms energy: -106.500290 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -298.604693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.604693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.604693 (E_RNA) where: Base-Base interactions energy: -190.104 where: short stacking energy: -78.874 Base-Backbone interact. energy: 0.590 local terms energy: -109.090225 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -24.502 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -263.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.966225 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.114 local terms energy: -89.894052 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -129.504216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504216 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.588 local terms energy: -86.612761 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: 0.858 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -120.334193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334193 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.233 local terms energy: -81.147497 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -5.398 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -110.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.458942 (E_RNA) where: Base-Base interactions energy: -35.719 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.168 local terms energy: -74.571754 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -416.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028032 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -103.193 Base-Backbone interact. energy: 0.209 local terms energy: -132.646995 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -385.724681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724681 (E_RNA) where: Base-Base interactions energy: -263.166 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.318 local terms energy: -122.240244 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -28.615 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -332.735561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.735561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.735561 (E_RNA) where: Base-Base interactions energy: -204.392 where: short stacking energy: -95.637 Base-Backbone interact. energy: -1.835 local terms energy: -126.508477 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.513 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -310.565585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.565585 (E_RNA) where: Base-Base interactions energy: -187.272 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.326 local terms energy: -122.968125 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -314.017166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.017166 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.454 local terms energy: -107.770505 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -269.977860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.977860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977860 (E_RNA) where: Base-Base interactions energy: -159.904 where: short stacking energy: -67.435 Base-Backbone interact. energy: -0.279 local terms energy: -109.794614 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -283.276193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.276193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.276193 (E_RNA) where: Base-Base interactions energy: -178.833 where: short stacking energy: -80.865 Base-Backbone interact. energy: 0.799 local terms energy: -105.241544 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -18.803 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -134.108106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.108106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.108106 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -35.709 Base-Backbone interact. energy: -1.615 local terms energy: -78.139449 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -129.633337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.633337 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -32.952 Base-Backbone interact. energy: 0.362 local terms energy: -96.262857 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -106.514132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.514132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.514132 (E_RNA) where: Base-Base interactions energy: -29.567 where: short stacking energy: -28.354 Base-Backbone interact. energy: -0.530 local terms energy: -76.417244 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -408.944680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.944680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.944680 (E_RNA) where: Base-Base interactions energy: -282.461 where: short stacking energy: -105.879 Base-Backbone interact. energy: -1.576 local terms energy: -124.908164 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -28.565 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -391.472477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.472477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472477 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.038 local terms energy: -121.316923 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -326.579551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.579551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579551 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.186 local terms energy: -120.820945 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -339.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964208 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -100.282 Base-Backbone interact. energy: -0.836 local terms energy: -120.336859 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -26.068 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -309.072146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.072146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.072146 (E_RNA) where: Base-Base interactions energy: -203.704 where: short stacking energy: -90.952 Base-Backbone interact. energy: 0.555 local terms energy: -105.923273 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -20.301 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -304.129261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.129261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.129261 (E_RNA) where: Base-Base interactions energy: -193.232 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.036 local terms energy: -110.862008 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -267.534706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.534706 (E_RNA) where: Base-Base interactions energy: -170.521 where: short stacking energy: -78.061 Base-Backbone interact. energy: -0.907 local terms energy: -96.107521 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -133.435468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.435468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.435468 (E_RNA) where: Base-Base interactions energy: -52.888 where: short stacking energy: -34.782 Base-Backbone interact. energy: -0.654 local terms energy: -79.893577 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: 3.273 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -130.876744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.876744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.876744 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.770 local terms energy: -86.339783 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -15.171 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: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.042957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.042957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042957 (E_RNA) where: Base-Base interactions energy: -29.986 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.238 local terms energy: -77.819410 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -417.856943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.856943 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -104.140 Base-Backbone interact. energy: 0.340 local terms energy: -141.378457 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -388.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.275238 (E_RNA) where: Base-Base interactions energy: -252.955 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.807 local terms energy: -134.513176 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -325.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.206411 (E_RNA) where: Base-Base interactions energy: -193.052 where: short stacking energy: -79.795 Base-Backbone interact. energy: -1.354 local terms energy: -130.800575 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -324.853684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.853684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.853684 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.012 local terms energy: -131.880178 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -35.978 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -297.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.758863 (E_RNA) where: Base-Base interactions energy: -177.817 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.219 local terms energy: -119.722625 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -24.880 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -298.292999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.292999 (E_RNA) where: Base-Base interactions energy: -184.365 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.261 local terms energy: -113.666827 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -18.200 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -291.520560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520560 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.240 local terms energy: -101.482647 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -16.480 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -166.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.856995 (E_RNA) where: Base-Base interactions energy: -76.643 where: short stacking energy: -49.252 Base-Backbone interact. energy: 0.106 local terms energy: -90.320210 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -8.690 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: 323 Temperature: 1.300000 Total energy: -117.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.766658 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.773 local terms energy: -78.153158 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 2.078 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.792385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.792385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.792385 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.314 local terms energy: -87.742974 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -13.528 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -424.005378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.005378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.005378 (E_RNA) where: Base-Base interactions energy: -287.631 where: short stacking energy: -104.315 Base-Backbone interact. energy: -1.518 local terms energy: -134.856921 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.612 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -377.275944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275944 (E_RNA) where: Base-Base interactions energy: -246.173 where: short stacking energy: -93.794 Base-Backbone interact. energy: 0.906 local terms energy: -132.008143 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -339.441286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.441286 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.958 local terms energy: -127.715613 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -33.133 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -314.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.113330 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.192 local terms energy: -117.212892 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -301.996835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.996835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.996835 (E_RNA) where: Base-Base interactions energy: -192.879 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.094 local terms energy: -109.023657 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -32.428 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -284.047086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.047086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.047086 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.078 local terms energy: -103.901176 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -288.603806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603806 (E_RNA) where: Base-Base interactions energy: -175.834 where: short stacking energy: -69.786 Base-Backbone interact. energy: -2.128 local terms energy: -110.641680 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -176.235745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.235745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.235745 (E_RNA) where: Base-Base interactions energy: -85.438 where: short stacking energy: -37.871 Base-Backbone interact. energy: -0.282 local terms energy: -90.515793 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -16.821 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -117.021859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.021859 (E_RNA) where: Base-Base interactions energy: -31.814 where: short stacking energy: -22.132 Base-Backbone interact. energy: -0.346 local terms energy: -84.861518 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -155.783085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.783085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.783085 (E_RNA) where: Base-Base interactions energy: -75.362 where: short stacking energy: -39.743 Base-Backbone interact. energy: 0.106 local terms energy: -80.526899 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -410.943779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.943779 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.712 local terms energy: -124.518728 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -357.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746914 (E_RNA) where: Base-Base interactions energy: -227.132 where: short stacking energy: -105.237 Base-Backbone interact. energy: 0.749 local terms energy: -131.363217 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -33.559 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -334.868490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.868490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.868490 (E_RNA) where: Base-Base interactions energy: -204.151 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.229 local terms energy: -130.489038 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -28.367 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -326.555568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.555568 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.062 local terms energy: -123.298614 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.574 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -307.735282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.735282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735282 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -87.380 Base-Backbone interact. energy: 0.124 local terms energy: -113.490610 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -293.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.988493 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.106 local terms energy: -111.634544 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -266.499233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.499233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.499233 (E_RNA) where: Base-Base interactions energy: -156.168 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.301 local terms energy: -110.030773 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -17.100 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -137.873536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.873536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.873536 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.249 local terms energy: -91.519900 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -128.687846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687846 (E_RNA) where: Base-Base interactions energy: -43.094 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.290 local terms energy: -85.303567 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -102.558815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.558815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.558815 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -19.502 Base-Backbone interact. energy: -0.310 local terms energy: -69.618403 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -405.052290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.052290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.052290 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.831 local terms energy: -132.653678 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -37.953 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -320.451356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.451356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.451356 (E_RNA) where: Base-Base interactions energy: -196.297 where: short stacking energy: -91.719 Base-Backbone interact. energy: -0.066 local terms energy: -124.087787 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -29.645 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -335.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.344477 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.058 local terms energy: -122.516226 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -319.174890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.174890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.174890 (E_RNA) where: Base-Base interactions energy: -193.246 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.105 local terms energy: -125.823741 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -30.583 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -328.831491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.831491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831491 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.154 local terms energy: -113.969670 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -27.011 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -289.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.087753 (E_RNA) where: Base-Base interactions energy: -173.131 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.172 local terms energy: -115.784800 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -28.929 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -265.947938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.947938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.947938 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.488 local terms energy: -105.488575 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -142.826348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.826348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.826348 (E_RNA) where: Base-Base interactions energy: -51.300 where: short stacking energy: -27.405 Base-Backbone interact. energy: -1.709 local terms energy: -89.817477 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -123.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.281333 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.184 local terms energy: -82.908270 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -135.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.542331 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -19.072 Base-Backbone interact. energy: 1.337 local terms energy: -86.827868 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -410.499191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.499191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.499191 (E_RNA) where: Base-Base interactions energy: -270.138 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.227 local terms energy: -140.134719 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.325 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -354.839348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.839348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.839348 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.078 local terms energy: -125.859149 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -27.546 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -319.358114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.358114 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -87.624 Base-Backbone interact. energy: 0.228 local terms energy: -123.775017 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -30.004 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -329.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.326958 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.011 local terms energy: -129.349172 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -292.083553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083553 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.207 local terms energy: -118.943950 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -291.989911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.989911 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.238 local terms energy: -112.104841 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -24.195 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -283.668846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.668846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.668846 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.335 local terms energy: -105.070306 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -20.429 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -170.203045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.203045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.203045 (E_RNA) where: Base-Base interactions energy: -77.487 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.467 local terms energy: -92.249055 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -119.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.970101 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.766 local terms energy: -87.828881 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -1.787 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -130.029417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029417 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.208 local terms energy: -69.650363 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -4.201 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -412.832476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.832476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.832476 (E_RNA) where: Base-Base interactions energy: -287.399 where: short stacking energy: -105.271 Base-Backbone interact. energy: 3.217 local terms energy: -128.649839 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -354.115509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.115509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115509 (E_RNA) where: Base-Base interactions energy: -232.861 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.736 local terms energy: -120.518405 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -29.516 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -316.028266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.028266 (E_RNA) where: Base-Base interactions energy: -190.823 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.959 local terms energy: -124.245745 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -26.392 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -312.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.070450 (E_RNA) where: Base-Base interactions energy: -184.480 where: short stacking energy: -82.472 Base-Backbone interact. energy: -2.093 local terms energy: -125.497350 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -24.742 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -310.335602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.335602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335602 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -91.797 Base-Backbone interact. energy: -2.517 local terms energy: -122.830229 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -301.838368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.838368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.838368 (E_RNA) where: Base-Base interactions energy: -182.178 where: short stacking energy: -84.884 Base-Backbone interact. energy: 0.326 local terms energy: -119.986937 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -285.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720268 (E_RNA) where: Base-Base interactions energy: -174.531 where: short stacking energy: -80.194 Base-Backbone interact. energy: 0.329 local terms energy: -111.518711 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -20.826 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -152.298580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.298580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.298580 (E_RNA) where: Base-Base interactions energy: -67.830 where: short stacking energy: -35.551 Base-Backbone interact. energy: 1.390 local terms energy: -85.859000 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: 0.671 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -142.701940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.701940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.701940 (E_RNA) where: Base-Base interactions energy: -54.445 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.060 local terms energy: -88.197168 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -6.095 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -120.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.580918 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.312 local terms energy: -74.887845 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -410.134343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.134343 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -94.295 Base-Backbone interact. energy: 4.778 local terms energy: -140.804547 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -336.982026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.982026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982026 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.071 local terms energy: -110.524771 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -337.561850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.561850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.561850 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -92.434 Base-Backbone interact. energy: -0.716 local terms energy: -123.037531 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -312.731375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.731375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.731375 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.216 local terms energy: -129.543287 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -29.068 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -295.539161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.539161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539161 (E_RNA) where: Base-Base interactions energy: -180.111 where: short stacking energy: -78.892 Base-Backbone interact. energy: 0.567 local terms energy: -115.995817 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -304.628540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.628540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.628540 (E_RNA) where: Base-Base interactions energy: -185.440 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.766 local terms energy: -118.423233 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -214.437627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.437627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.437627 (E_RNA) where: Base-Base interactions energy: -120.944 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.255 local terms energy: -93.238129 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -129.903594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.903594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.903594 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -42.119 Base-Backbone interact. energy: -1.159 local terms energy: -68.125029 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -121.831884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.831884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.831884 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -25.092 Base-Backbone interact. energy: 3.924 local terms energy: -70.376777 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 7.697 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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -116.316650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.316650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.316650 (E_RNA) where: Base-Base interactions energy: -38.061 where: short stacking energy: -34.661 Base-Backbone interact. energy: 2.399 local terms energy: -80.654857 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -4.553 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -406.525935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.525935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.525935 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -107.766 Base-Backbone interact. energy: 1.494 local terms energy: -140.964941 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -343.044994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.044994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044994 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.987 local terms energy: -123.428168 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -323.583005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583005 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -93.983 Base-Backbone interact. energy: -0.172 local terms energy: -125.572076 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -333.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.115922 (E_RNA) where: Base-Base interactions energy: -213.418 where: short stacking energy: -84.715 Base-Backbone interact. energy: -1.525 local terms energy: -118.172435 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -308.425974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425974 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.552 local terms energy: -111.088660 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -27.584 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: 330 Temperature: 1.150000 Total energy: -322.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.479111 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.426 local terms energy: -123.637500 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -158.134633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.134633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.134633 (E_RNA) where: Base-Base interactions energy: -73.242 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.311 local terms energy: -84.581041 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -220.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.747181 (E_RNA) where: Base-Base interactions energy: -121.235 where: short stacking energy: -61.420 Base-Backbone interact. energy: -0.780 local terms energy: -98.732435 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -128.476361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.476361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476361 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -37.893 Base-Backbone interact. energy: -1.261 local terms energy: -79.847954 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -0.143 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -114.591513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.591513 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -22.103 Base-Backbone interact. energy: -0.859 local terms energy: -68.487633 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: 12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -405.735189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.735189 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -107.385 Base-Backbone interact. energy: -0.442 local terms energy: -128.584142 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.095 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -331.441370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.441370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441370 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.067 local terms energy: -116.857150 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -331.877837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.877837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877837 (E_RNA) where: Base-Base interactions energy: -211.841 where: short stacking energy: -74.449 Base-Backbone interact. energy: 1.269 local terms energy: -121.306361 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -329.380977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.380977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.380977 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.058 local terms energy: -126.476515 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -24.938 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -308.981304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981304 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -91.414 Base-Backbone interact. energy: -0.415 local terms energy: -121.811127 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -31.501 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: 331 Temperature: 1.150000 Total energy: -332.875325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.875325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.875325 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.061 local terms energy: -116.990275 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -145.420494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.420494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.420494 (E_RNA) where: Base-Base interactions energy: -62.735 where: short stacking energy: -40.665 Base-Backbone interact. energy: -1.922 local terms energy: -80.762998 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -8.479 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -124.564105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.564105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.564105 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -27.275 Base-Backbone interact. energy: -1.368 local terms energy: -72.740376 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: 0.645 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -147.527953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.527953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.527953 (E_RNA) where: Base-Base interactions energy: -73.321 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.696 local terms energy: -73.510275 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.384 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.091581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091581 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -19.960 Base-Backbone interact. energy: -0.840 local terms energy: -65.965304 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: 4.589 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -408.885368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.885368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.885368 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -104.147 Base-Backbone interact. energy: 0.166 local terms energy: -132.830941 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.451 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: 332 Temperature: 0.950000 Total energy: -338.130728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.130728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130728 (E_RNA) where: Base-Base interactions energy: -196.978 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.005 local terms energy: -141.147863 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -369.501093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501093 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -83.488 Base-Backbone interact. energy: -1.173 local terms energy: -124.936142 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -312.707566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707566 (E_RNA) where: Base-Base interactions energy: -190.265 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.255 local terms energy: -122.187446 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -27.218 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: 332 Temperature: 1.100000 Total energy: -308.191166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191166 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.425 local terms energy: -114.639250 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -308.581998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581998 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.829 local terms energy: -109.183791 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -141.453827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.453827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.453827 (E_RNA) where: Base-Base interactions energy: -53.865 where: short stacking energy: -53.852 Base-Backbone interact. energy: 0.214 local terms energy: -87.802819 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -134.123790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.123790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.123790 (E_RNA) where: Base-Base interactions energy: -57.539 where: short stacking energy: -33.652 Base-Backbone interact. energy: -1.621 local terms energy: -74.964417 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.805 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -130.126027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.126027 (E_RNA) where: Base-Base interactions energy: -45.422 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.264 local terms energy: -84.440038 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -4.896 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: 332 Temperature: 1.350000 Total energy: -113.991787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.991787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.991787 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -25.417 Base-Backbone interact. energy: -1.011 local terms energy: -68.064555 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: 5.984 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -414.455186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.455186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.455186 (E_RNA) where: Base-Base interactions energy: -283.971 where: short stacking energy: -112.993 Base-Backbone interact. energy: 0.513 local terms energy: -130.996940 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -377.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.360997 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.197 local terms energy: -131.392255 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -31.529 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -321.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.567755 (E_RNA) where: Base-Base interactions energy: -192.522 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.347 local terms energy: -128.699085 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -27.778 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -313.637266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637266 (E_RNA) where: Base-Base interactions energy: -194.442 where: short stacking energy: -82.497 Base-Backbone interact. energy: 0.455 local terms energy: -119.650252 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -287.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.148924 (E_RNA) where: Base-Base interactions energy: -176.279 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.067 local terms energy: -110.802754 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -290.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.090639 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -79.451 Base-Backbone interact. energy: 0.361 local terms energy: -112.218151 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -21.172 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -148.783572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.783572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.783572 (E_RNA) where: Base-Base interactions energy: -62.631 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.193 local terms energy: -85.959246 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -8.116 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -127.458372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.458372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.458372 (E_RNA) where: Base-Base interactions energy: -50.067 where: short stacking energy: -34.859 Base-Backbone interact. energy: -1.936 local terms energy: -75.455347 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -5.863 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: 333 Temperature: 1.300000 Total energy: -117.111693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.111693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.111693 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -27.732 Base-Backbone interact. energy: -0.499 local terms energy: -77.710392 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -119.503833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.503833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.503833 (E_RNA) where: Base-Base interactions energy: -48.706 where: short stacking energy: -29.807 Base-Backbone interact. energy: 1.468 local terms energy: -72.266171 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -407.904379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.904379 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -105.534 Base-Backbone interact. energy: -1.446 local terms energy: -137.569080 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -369.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125611 (E_RNA) where: Base-Base interactions energy: -237.278 where: short stacking energy: -93.933 Base-Backbone interact. energy: -1.059 local terms energy: -130.787899 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -342.681853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.681853 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -90.156 Base-Backbone interact. energy: -0.260 local terms energy: -125.100842 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -305.748991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748991 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -78.627 Base-Backbone interact. energy: -1.235 local terms energy: -127.321765 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -297.062007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062007 (E_RNA) where: Base-Base interactions energy: -186.071 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.128 local terms energy: -110.862939 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -277.535687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.535687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.535687 (E_RNA) where: Base-Base interactions energy: -167.470 where: short stacking energy: -74.064 Base-Backbone interact. energy: 1.847 local terms energy: -111.912077 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -20.408 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -161.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.838410 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -50.347 Base-Backbone interact. energy: 0.563 local terms energy: -90.548375 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -131.192841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192841 (E_RNA) where: Base-Base interactions energy: -49.849 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.627 local terms energy: -80.716317 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: 5.271 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: 334 Temperature: 1.300000 Total energy: -117.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.204610 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.223 local terms energy: -75.756679 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -121.111753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.111753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.111753 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -39.493 Base-Backbone interact. energy: 0.839 local terms energy: -78.862106 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -409.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.755195 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.212 local terms energy: -128.720331 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -368.287720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.287720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.287720 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -107.289 Base-Backbone interact. energy: 0.714 local terms energy: -130.166560 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -362.886022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.886022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886022 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -90.171 Base-Backbone interact. energy: 0.016 local terms energy: -111.120284 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.059 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -310.068773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.068773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.068773 (E_RNA) where: Base-Base interactions energy: -199.490 where: short stacking energy: -84.452 Base-Backbone interact. energy: -0.263 local terms energy: -110.315820 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.451 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -286.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.583435 (E_RNA) where: Base-Base interactions energy: -177.378 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.145 local terms energy: -109.060166 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -272.253207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.253207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.253207 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.267 local terms energy: -105.670306 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -20.847 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -130.285259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.285259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.285259 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.330 local terms energy: -91.365615 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -20.065 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -132.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.811385 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -37.056 Base-Backbone interact. energy: 0.134 local terms energy: -80.604366 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -120.879881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.879881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.879881 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -32.392 Base-Backbone interact. energy: 0.669 local terms energy: -82.222154 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -119.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.481561 (E_RNA) where: Base-Base interactions energy: -47.841 where: short stacking energy: -35.968 Base-Backbone interact. energy: 1.044 local terms energy: -72.684576 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -409.086366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.086366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.086366 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.388 local terms energy: -141.368168 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -37.313 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -362.970759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.970759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.970759 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.300 local terms energy: -124.003813 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -30.734 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -349.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504813 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.329 local terms energy: -124.126678 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -323.404668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404668 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.293 local terms energy: -121.190655 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -281.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.134143 (E_RNA) where: Base-Base interactions energy: -176.657 where: short stacking energy: -74.411 Base-Backbone interact. energy: -0.618 local terms energy: -103.858913 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -12.199 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -307.719285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.719285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.719285 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.218 local terms energy: -117.173522 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -126.478716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.478716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.478716 (E_RNA) where: Base-Base interactions energy: -58.527 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.651 local terms energy: -67.300160 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -131.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.156614 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.592 local terms energy: -78.595853 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: 6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -136.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.772807 (E_RNA) where: Base-Base interactions energy: -43.221 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.775 local terms energy: -92.776803 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -118.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.080087 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -25.687 Base-Backbone interact. energy: -0.725 local terms energy: -79.594087 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -416.332778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.332778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.332778 (E_RNA) where: Base-Base interactions energy: -274.225 where: short stacking energy: -109.025 Base-Backbone interact. energy: 1.023 local terms energy: -143.130763 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -369.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183389 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -93.868 Base-Backbone interact. energy: 1.175 local terms energy: -124.778954 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -362.304132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.304132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.304132 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.334 local terms energy: -122.383057 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -300.890896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.890896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.890896 (E_RNA) where: Base-Base interactions energy: -185.731 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.105 local terms energy: -115.054597 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -301.250754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250754 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.140 local terms energy: -120.811743 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -30.170 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: 337 Temperature: 1.150000 Total energy: -295.620053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620053 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.871 local terms energy: -107.025671 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -145.496815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.496815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.496815 (E_RNA) where: Base-Base interactions energy: -51.019 where: short stacking energy: -41.352 Base-Backbone interact. energy: 1.109 local terms energy: -95.586698 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -129.323887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.323887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.323887 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -46.769 Base-Backbone interact. energy: 0.190 local terms energy: -79.976421 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -135.202207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.202207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.202207 (E_RNA) where: Base-Base interactions energy: -60.522 where: short stacking energy: -29.845 Base-Backbone interact. energy: 0.115 local terms energy: -74.794672 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -19.032 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -113.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.618616 (E_RNA) where: Base-Base interactions energy: -40.106 where: short stacking energy: -37.480 Base-Backbone interact. energy: 0.225 local terms energy: -73.737375 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -397.087212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.087212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.087212 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -101.744 Base-Backbone interact. energy: 0.052 local terms energy: -137.448614 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -397.546521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.546521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546521 (E_RNA) where: Base-Base interactions energy: -259.875 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.691 local terms energy: -136.980544 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -35.470 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -347.226784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226784 (E_RNA) where: Base-Base interactions energy: -227.285 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.512 local terms energy: -119.430443 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.300 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -308.795640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.795640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.795640 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.652 local terms energy: -117.610186 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -24.556 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -295.154620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.154620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.154620 (E_RNA) where: Base-Base interactions energy: -187.437 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.688 local terms energy: -107.029440 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.659 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -314.868910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.868910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.868910 (E_RNA) where: Base-Base interactions energy: -198.882 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.911 local terms energy: -115.075268 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -22.599 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -141.801859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.801859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.801859 (E_RNA) where: Base-Base interactions energy: -51.426 where: short stacking energy: -48.397 Base-Backbone interact. energy: -0.410 local terms energy: -89.966283 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -136.624159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.624159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.624159 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.442 local terms energy: -71.682626 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -123.788067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.788067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.788067 (E_RNA) where: Base-Base interactions energy: -40.871 where: short stacking energy: -26.100 Base-Backbone interact. energy: 0.061 local terms energy: -82.978022 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -118.243608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.243608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.243608 (E_RNA) where: Base-Base interactions energy: -33.640 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.539 local terms energy: -84.065066 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -380.098631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098631 (E_RNA) where: Base-Base interactions energy: -243.700 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.486 local terms energy: -135.913296 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -32.706 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -355.196128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.196128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.196128 (E_RNA) where: Base-Base interactions energy: -222.370 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.601 local terms energy: -132.225194 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -380.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.850837 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.402 local terms energy: -120.542483 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.707 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -310.629347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.629347 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.219 local terms energy: -116.171018 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -308.634084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.634084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.634084 (E_RNA) where: Base-Base interactions energy: -189.114 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.156 local terms energy: -119.364462 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -295.973158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.973158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.973158 (E_RNA) where: Base-Base interactions energy: -178.633 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.187 local terms energy: -117.153295 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -130.435569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.435569 (E_RNA) where: Base-Base interactions energy: -41.623 where: short stacking energy: -33.408 Base-Backbone interact. energy: -2.433 local terms energy: -86.379110 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -1.333 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: 339 Temperature: 1.250000 Total energy: -139.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232633 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -38.630 Base-Backbone interact. energy: -1.820 local terms energy: -75.094325 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: 1.210 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -119.184835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.184835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.184835 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -31.916 Base-Backbone interact. energy: -1.053 local terms energy: -75.133642 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -115.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.013209 (E_RNA) where: Base-Base interactions energy: -34.035 where: short stacking energy: -33.473 Base-Backbone interact. energy: 0.612 local terms energy: -81.590253 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -378.229540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.229540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229540 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.462 local terms energy: -130.558596 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -381.340252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.340252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.340252 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.205 local terms energy: -126.278148 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -385.632274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.632274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.632274 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -98.078 Base-Backbone interact. energy: 0.067 local terms energy: -125.432158 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.698 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -320.736129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.736129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.736129 (E_RNA) where: Base-Base interactions energy: -202.445 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.640 local terms energy: -117.651357 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.187 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -305.889193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.889193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.889193 (E_RNA) where: Base-Base interactions energy: -187.754 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.249 local terms energy: -117.886446 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -293.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110551 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.143 local terms energy: -113.896938 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -138.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.857975 (E_RNA) where: Base-Base interactions energy: -60.702 where: short stacking energy: -30.516 Base-Backbone interact. energy: -1.386 local terms energy: -76.770032 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -149.171962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.171962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.171962 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -33.241 Base-Backbone interact. energy: -0.304 local terms energy: -81.755633 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -128.389706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.389706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.389706 (E_RNA) where: Base-Base interactions energy: -43.970 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.248 local terms energy: -84.172304 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -112.270270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270270 (E_RNA) where: Base-Base interactions energy: -35.514 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.575 local terms energy: -76.182033 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -8.873 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -378.326076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326076 (E_RNA) where: Base-Base interactions energy: -244.711 where: short stacking energy: -108.558 Base-Backbone interact. energy: 0.501 local terms energy: -134.116195 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -389.850458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.850458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.850458 (E_RNA) where: Base-Base interactions energy: -260.666 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.083 local terms energy: -129.102238 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -396.262755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.262755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.262755 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.656 local terms energy: -127.302749 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -307.602270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.602270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.602270 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -93.947 Base-Backbone interact. energy: 0.031 local terms energy: -121.958286 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -331.947835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.947835 (E_RNA) where: Base-Base interactions energy: -222.084 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.662 local terms energy: -109.202185 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -27.870 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -293.690213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.690213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.690213 (E_RNA) where: Base-Base interactions energy: -173.722 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.041 local terms energy: -119.927014 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -125.991203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.991203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.991203 (E_RNA) where: Base-Base interactions energy: -52.935 where: short stacking energy: -30.226 Base-Backbone interact. energy: -1.765 local terms energy: -71.291460 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -135.793280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.793280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.793280 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -31.115 Base-Backbone interact. energy: 2.257 local terms energy: -91.643292 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -6.984 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -115.867385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.867385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.867385 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -40.063 Base-Backbone interact. energy: 0.433 local terms energy: -76.236890 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -5.351 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -109.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.945806 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.339 local terms energy: -68.070161 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -398.121635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.121635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.121635 (E_RNA) where: Base-Base interactions energy: -269.033 where: short stacking energy: -111.193 Base-Backbone interact. energy: 0.089 local terms energy: -129.178069 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -358.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.599769 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -101.665 Base-Backbone interact. energy: -1.593 local terms energy: -122.490159 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -395.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.853536 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -99.536 Base-Backbone interact. energy: -1.071 local terms energy: -134.755887 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.333 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: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -316.088538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.088538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088538 (E_RNA) where: Base-Base interactions energy: -184.274 where: short stacking energy: -89.960 Base-Backbone interact. energy: -2.303 local terms energy: -129.511877 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -23.242 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -302.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.141901 (E_RNA) where: Base-Base interactions energy: -186.093 where: short stacking energy: -94.457 Base-Backbone interact. energy: -0.202 local terms energy: -115.847617 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -301.247803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.247803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.247803 (E_RNA) where: Base-Base interactions energy: -180.275 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.465 local terms energy: -120.507189 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -139.231191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231191 (E_RNA) where: Base-Base interactions energy: -50.837 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.984 local terms energy: -87.410567 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -3.756 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -132.138153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.138153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.138153 (E_RNA) where: Base-Base interactions energy: -41.533 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.553 local terms energy: -90.051592 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -117.113752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.113752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.113752 (E_RNA) where: Base-Base interactions energy: -41.989 where: short stacking energy: -38.086 Base-Backbone interact. energy: -0.344 local terms energy: -74.780296 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -121.739405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.739405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.739405 (E_RNA) where: Base-Base interactions energy: -47.448 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.361 local terms energy: -73.930616 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -401.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.301975 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.881 local terms energy: -147.224597 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -401.400866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.400866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400866 (E_RNA) where: Base-Base interactions energy: -281.943 where: short stacking energy: -114.167 Base-Backbone interact. energy: 1.764 local terms energy: -121.221817 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.864 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -358.577843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.577843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.577843 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.627 local terms energy: -130.502502 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.103 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: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -312.253106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.253106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.253106 (E_RNA) where: Base-Base interactions energy: -197.344 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.074 local terms energy: -114.835269 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -308.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.828187 (E_RNA) where: Base-Base interactions energy: -193.890 where: short stacking energy: -85.718 Base-Backbone interact. energy: 0.203 local terms energy: -115.141301 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -290.584596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.584596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.584596 (E_RNA) where: Base-Base interactions energy: -174.845 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.163 local terms energy: -115.576419 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -141.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.911120 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.364 local terms energy: -89.030105 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -131.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.513187 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.160 local terms energy: -86.833394 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -135.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.596395 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -37.426 Base-Backbone interact. energy: -1.554 local terms energy: -77.414377 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -2.059 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.657553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657553 (E_RNA) where: Base-Base interactions energy: -23.480 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.953 local terms energy: -88.224625 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -408.358713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358713 (E_RNA) where: Base-Base interactions energy: -272.364 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.421 local terms energy: -135.573515 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -36.928 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -384.942452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.942452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.942452 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -106.563 Base-Backbone interact. energy: -1.490 local terms energy: -131.858529 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -364.006466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.006466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.006466 (E_RNA) where: Base-Base interactions energy: -240.042 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.709 local terms energy: -123.255188 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -307.800151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.800151 (E_RNA) where: Base-Base interactions energy: -186.816 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.518 local terms energy: -120.465542 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -304.245382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.245382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.245382 (E_RNA) where: Base-Base interactions energy: -193.072 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.207 local terms energy: -110.966428 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -268.690940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690940 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -68.007 Base-Backbone interact. energy: -0.827 local terms energy: -103.944433 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -135.134990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.134990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.134990 (E_RNA) where: Base-Base interactions energy: -47.935 where: short stacking energy: -40.301 Base-Backbone interact. energy: -1.259 local terms energy: -85.941559 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -132.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098043 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.609 local terms energy: -85.919993 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -119.863569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863569 (E_RNA) where: Base-Base interactions energy: -55.103 where: short stacking energy: -25.242 Base-Backbone interact. energy: -0.724 local terms energy: -64.037175 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -146.011470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.011470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.011470 (E_RNA) where: Base-Base interactions energy: -55.484 where: short stacking energy: -33.525 Base-Backbone interact. energy: -0.391 local terms energy: -90.136760 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -11.664 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -404.844267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.844267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.844267 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.434 local terms energy: -124.505665 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -33.139 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -380.227338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227338 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -106.227 Base-Backbone interact. energy: 2.674 local terms energy: -136.461678 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.439 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -365.221867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.221867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.221867 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -97.105 Base-Backbone interact. energy: -1.077 local terms energy: -129.540800 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -27.133 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -305.038329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.038329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038329 (E_RNA) where: Base-Base interactions energy: -183.896 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.180 local terms energy: -120.962116 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -335.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836633 (E_RNA) where: Base-Base interactions energy: -219.631 where: short stacking energy: -89.587 Base-Backbone interact. energy: -0.207 local terms energy: -115.997789 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -26.965 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -279.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.886161 (E_RNA) where: Base-Base interactions energy: -175.313 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.890 local terms energy: -103.683122 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -17.161 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -172.797730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.797730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.797730 (E_RNA) where: Base-Base interactions energy: -88.601 where: short stacking energy: -52.329 Base-Backbone interact. energy: -0.572 local terms energy: -83.625228 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -132.271471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271471 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -36.198 Base-Backbone interact. energy: -1.154 local terms energy: -82.089541 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -113.009669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.009669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.009669 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -24.561 Base-Backbone interact. energy: 1.861 local terms energy: -80.981470 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -122.924064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.924064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.924064 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.166 local terms energy: -69.908951 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -15.266 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -417.076759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.076759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.076759 (E_RNA) where: Base-Base interactions energy: -283.986 where: short stacking energy: -111.656 Base-Backbone interact. energy: 1.468 local terms energy: -134.558881 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -380.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418515 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.608 local terms energy: -129.915270 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -31.001 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -317.702115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.702115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.702115 (E_RNA) where: Base-Base interactions energy: -193.897 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.110 local terms energy: -123.694948 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -336.204706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.204706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.204706 (E_RNA) where: Base-Base interactions energy: -210.690 where: short stacking energy: -88.791 Base-Backbone interact. energy: -0.095 local terms energy: -125.420151 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -335.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.678913 (E_RNA) where: Base-Base interactions energy: -223.871 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.364 local terms energy: -111.443698 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -284.433028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.433028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433028 (E_RNA) where: Base-Base interactions energy: -168.967 where: short stacking energy: -73.550 Base-Backbone interact. energy: 3.464 local terms energy: -118.929975 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -20.507 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -138.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.430452 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -37.697 Base-Backbone interact. energy: -0.986 local terms energy: -87.991026 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: 1.482 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -127.455666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455666 (E_RNA) where: Base-Base interactions energy: -42.223 where: short stacking energy: -25.307 Base-Backbone interact. energy: 1.330 local terms energy: -86.562626 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -124.303228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.303228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.303228 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -32.547 Base-Backbone interact. energy: 0.702 local terms energy: -83.511753 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -115.483992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.483992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.483992 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -27.317 Base-Backbone interact. energy: -1.260 local terms energy: -79.769958 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -416.923595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.923595 (E_RNA) where: Base-Base interactions energy: -283.000 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.346 local terms energy: -133.577541 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -383.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060483 (E_RNA) where: Base-Base interactions energy: -251.699 where: short stacking energy: -111.224 Base-Backbone interact. energy: 0.385 local terms energy: -131.746830 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -323.436848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.436848 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.034 local terms energy: -121.904579 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -332.916185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.916185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.916185 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.188 local terms energy: -120.732657 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -301.135461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.135461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.135461 (E_RNA) where: Base-Base interactions energy: -181.612 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.241 local terms energy: -119.282825 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -26.721 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -297.024303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.024303 (E_RNA) where: Base-Base interactions energy: -173.593 where: short stacking energy: -76.348 Base-Backbone interact. energy: -1.299 local terms energy: -122.131428 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -140.231872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.231872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.231872 (E_RNA) where: Base-Base interactions energy: -56.642 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.317 local terms energy: -83.273133 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -124.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.471623 (E_RNA) where: Base-Base interactions energy: -39.153 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.899 local terms energy: -84.420042 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.351 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -126.452730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.452730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.452730 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.228 local terms energy: -82.841002 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -112.802284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.802284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.802284 (E_RNA) where: Base-Base interactions energy: -32.114 where: short stacking energy: -26.741 Base-Backbone interact. energy: 0.282 local terms energy: -80.970999 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -16.260 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.517257 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -106.223 Base-Backbone interact. energy: -0.678 local terms energy: -128.474888 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -404.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349903 (E_RNA) where: Base-Base interactions energy: -271.440 where: short stacking energy: -110.166 Base-Backbone interact. energy: -1.556 local terms energy: -131.353265 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.338 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -317.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.172938 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.301 local terms energy: -120.920803 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -337.221904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221904 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.362 local terms energy: -121.837250 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -31.503 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -305.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.026293 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.061 local terms energy: -102.556057 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -295.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.873660 (E_RNA) where: Base-Base interactions energy: -179.226 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.572 local terms energy: -116.075812 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -127.873191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.873191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.873191 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -39.697 Base-Backbone interact. energy: -0.910 local terms energy: -87.168076 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -2.648 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -124.910301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.910301 (E_RNA) where: Base-Base interactions energy: -34.062 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.340 local terms energy: -90.508788 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.524412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.524412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.524412 (E_RNA) where: Base-Base interactions energy: -45.283 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.330 local terms energy: -71.911916 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: 1.690 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -107.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.584503 (E_RNA) where: Base-Base interactions energy: -28.647 where: short stacking energy: -20.499 Base-Backbone interact. energy: -0.271 local terms energy: -78.666225 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.434 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -385.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074499 (E_RNA) where: Base-Base interactions energy: -245.285 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.180 local terms energy: -139.609859 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -411.542963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.542963 (E_RNA) where: Base-Base interactions energy: -278.916 where: short stacking energy: -98.427 Base-Backbone interact. energy: 3.205 local terms energy: -135.831772 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -33.021 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -321.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.838021 (E_RNA) where: Base-Base interactions energy: -213.296 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.147 local terms energy: -108.394690 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -25.950 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -320.929748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.929748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.929748 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -93.973 Base-Backbone interact. energy: 0.043 local terms energy: -116.363228 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -27.512 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: 349 Temperature: 1.100000 Total energy: -287.743316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.743316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.743316 (E_RNA) where: Base-Base interactions energy: -176.847 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.577 local terms energy: -110.319026 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -315.330827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.330827 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.332 local terms energy: -119.900507 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -28.526 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -127.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.696162 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.374 local terms energy: -91.588566 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -142.642886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.642886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.642886 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -37.293 Base-Backbone interact. energy: -1.294 local terms energy: -80.072766 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 6.449 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -115.964368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.964368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.964368 (E_RNA) where: Base-Base interactions energy: -35.642 where: short stacking energy: -34.918 Base-Backbone interact. energy: -0.363 local terms energy: -79.959542 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -6.259 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: 349 Temperature: 1.350000 Total energy: -113.067661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.067661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.067661 (E_RNA) where: Base-Base interactions energy: -33.414 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.145 local terms energy: -79.508290 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -416.415878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.415878 (E_RNA) where: Base-Base interactions energy: -281.786 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.406 local terms energy: -134.223190 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -375.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139827 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -110.297 Base-Backbone interact. energy: 1.203 local terms energy: -117.163859 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -313.466304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.466304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.466304 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.239 local terms energy: -123.597175 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -27.541 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -328.636332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.636332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.636332 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.337 local terms energy: -120.972108 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -320.286419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.286419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.286419 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -92.814 Base-Backbone interact. energy: -1.575 local terms energy: -123.029591 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -280.212545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.212545 (E_RNA) where: Base-Base interactions energy: -174.918 where: short stacking energy: -84.386 Base-Backbone interact. energy: -1.341 local terms energy: -103.952790 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -183.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051421 (E_RNA) where: Base-Base interactions energy: -95.245 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.361 local terms energy: -87.444700 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -4.513 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -122.204963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.204963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.204963 (E_RNA) where: Base-Base interactions energy: -37.273 where: short stacking energy: -17.385 Base-Backbone interact. energy: -0.897 local terms energy: -84.034618 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -120.492717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.492717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.492717 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -35.872 Base-Backbone interact. energy: -0.537 local terms energy: -81.923172 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -112.168383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168383 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -33.261 Base-Backbone interact. energy: -0.225 local terms energy: -68.643647 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: 5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -412.496539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.496539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.496539 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.148 local terms energy: -135.841352 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.645 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: 351 Temperature: 0.950000 Total energy: -378.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809614 (E_RNA) where: Base-Base interactions energy: -240.665 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.495 local terms energy: -137.648900 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -324.255880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255880 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.137 local terms energy: -126.999409 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -30.480 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -323.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252664 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -97.733 Base-Backbone interact. energy: -0.172 local terms energy: -128.295638 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -305.445768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445768 (E_RNA) where: Base-Base interactions energy: -181.261 where: short stacking energy: -81.410 Base-Backbone interact. energy: 0.121 local terms energy: -124.305007 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -280.538023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.538023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.538023 (E_RNA) where: Base-Base interactions energy: -168.614 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.112 local terms energy: -111.812365 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -138.291820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.291820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.291820 (E_RNA) where: Base-Base interactions energy: -56.695 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.282 local terms energy: -81.315162 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -131.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.282540 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -46.169 Base-Backbone interact. energy: -0.355 local terms energy: -77.449063 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -135.100047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.100047 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.397 local terms energy: -76.535614 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -109.080606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080606 (E_RNA) where: Base-Base interactions energy: -34.076 where: short stacking energy: -28.416 Base-Backbone interact. energy: -0.178 local terms energy: -74.827101 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -410.073084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073084 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -96.354 Base-Backbone interact. energy: 1.313 local terms energy: -137.298096 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -370.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.812688 (E_RNA) where: Base-Base interactions energy: -243.847 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.812 local terms energy: -126.153651 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -325.524109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.524109 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.036 local terms energy: -125.415500 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -321.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919327 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.137 local terms energy: -120.995087 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -260.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019438 (E_RNA) where: Base-Base interactions energy: -158.255 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.242 local terms energy: -101.522423 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -19.052 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: 352 Temperature: 1.150000 Total energy: -315.848699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.848699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.848699 (E_RNA) where: Base-Base interactions energy: -186.751 where: short stacking energy: -75.284 Base-Backbone interact. energy: -1.605 local terms energy: -127.492417 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -145.539120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.539120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.539120 (E_RNA) where: Base-Base interactions energy: -42.126 where: short stacking energy: -42.226 Base-Backbone interact. energy: 0.929 local terms energy: -104.341351 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -133.400936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.400936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.400936 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -39.134 Base-Backbone interact. energy: 0.405 local terms energy: -90.095240 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -3.779 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -112.665861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.665861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.665861 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.298 local terms energy: -79.828824 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -111.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.673087 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -15.201 Base-Backbone interact. energy: 5.222 local terms energy: -81.885211 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: 1.986 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -418.756537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.756537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.756537 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -109.896 Base-Backbone interact. energy: 1.361 local terms energy: -131.230480 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -353.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126957 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.163 local terms energy: -123.861870 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -365.066738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.066738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066738 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -92.191 Base-Backbone interact. energy: -1.030 local terms energy: -134.838076 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -318.471843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.471843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.471843 (E_RNA) where: Base-Base interactions energy: -197.971 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.437 local terms energy: -120.063165 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -26.357 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -278.343125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.343125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.343125 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.241 local terms energy: -104.471058 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -296.940467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.940467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.940467 (E_RNA) where: Base-Base interactions energy: -184.044 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.606 local terms energy: -112.289875 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -134.506097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.506097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.506097 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.365 local terms energy: -88.805022 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -127.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.511838 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.242 local terms energy: -82.595273 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -117.507134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.507134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.507134 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -35.346 Base-Backbone interact. energy: -0.340 local terms energy: -77.030397 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.471645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.471645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.471645 (E_RNA) where: Base-Base interactions energy: -34.077 where: short stacking energy: -30.245 Base-Backbone interact. energy: 0.661 local terms energy: -76.055132 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: 1.058 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -408.968467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.968467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.968467 (E_RNA) where: Base-Base interactions energy: -271.803 where: short stacking energy: -106.646 Base-Backbone interact. energy: 0.110 local terms energy: -137.275605 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -34.027 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -377.865495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.865495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.865495 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.326 local terms energy: -134.606207 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -31.282 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -342.484938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.484938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.484938 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -86.749 Base-Backbone interact. energy: -1.697 local terms energy: -117.411517 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -27.546 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: 354 Temperature: 1.050000 Total energy: -351.048057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.048057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.048057 (E_RNA) where: Base-Base interactions energy: -225.732 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.218 local terms energy: -125.098021 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -298.188279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.188279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.188279 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.293 local terms energy: -114.788084 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -292.528522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.528522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.528522 (E_RNA) where: Base-Base interactions energy: -192.559 where: short stacking energy: -86.958 Base-Backbone interact. energy: -0.387 local terms energy: -99.582144 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -132.902815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.902815 (E_RNA) where: Base-Base interactions energy: -50.013 where: short stacking energy: -42.001 Base-Backbone interact. energy: 0.836 local terms energy: -83.725820 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -144.078649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.078649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.078649 (E_RNA) where: Base-Base interactions energy: -51.660 where: short stacking energy: -47.402 Base-Backbone interact. energy: 0.042 local terms energy: -92.461141 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -130.467686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.467686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.467686 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -30.840 Base-Backbone interact. energy: 0.845 local terms energy: -78.326415 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -100.422639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.422639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422639 (E_RNA) where: Base-Base interactions energy: -21.582 where: short stacking energy: -16.126 Base-Backbone interact. energy: -1.206 local terms energy: -77.635312 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: 4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -407.075322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.075322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.075322 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -108.151 Base-Backbone interact. energy: 1.181 local terms energy: -136.195815 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -376.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.308079 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.968 local terms energy: -127.463721 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.953 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -321.477283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.477283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.477283 (E_RNA) where: Base-Base interactions energy: -201.542 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.083 local terms energy: -119.852431 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -316.430407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.430407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.430407 (E_RNA) where: Base-Base interactions energy: -192.855 where: short stacking energy: -91.340 Base-Backbone interact. energy: -1.913 local terms energy: -121.661585 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -309.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.291070 (E_RNA) where: Base-Base interactions energy: -190.324 where: short stacking energy: -95.989 Base-Backbone interact. energy: 0.932 local terms energy: -119.899111 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -291.365587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.365587 (E_RNA) where: Base-Base interactions energy: -182.849 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.016 local terms energy: -108.500214 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -146.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.763840 (E_RNA) where: Base-Base interactions energy: -56.181 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.315 local terms energy: -90.268206 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -8.983 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -122.760734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.760734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.760734 (E_RNA) where: Base-Base interactions energy: -47.747 where: short stacking energy: -23.798 Base-Backbone interact. energy: -0.606 local terms energy: -74.407403 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -14.913 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -128.016744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016744 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.281 local terms energy: -81.023098 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -116.878661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.878661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.878661 (E_RNA) where: Base-Base interactions energy: -43.567 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.273 local terms energy: -73.038591 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -8.276 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -404.530983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.530983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.530983 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -101.689 Base-Backbone interact. energy: 0.182 local terms energy: -127.817188 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.471 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: 356 Temperature: 0.950000 Total energy: -371.376921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.376921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.376921 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -97.975 Base-Backbone interact. energy: 1.112 local terms energy: -126.963591 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -318.252944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252944 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -91.696 Base-Backbone interact. energy: 0.815 local terms energy: -122.613229 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -26.210 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -336.810846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.810846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.810846 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.456 local terms energy: -127.358266 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -32.995 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -290.978223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978223 (E_RNA) where: Base-Base interactions energy: -174.109 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.528 local terms energy: -116.341205 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -16.096 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -294.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178838 (E_RNA) where: Base-Base interactions energy: -175.459 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.173 local terms energy: -118.546394 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -137.003889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.003889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.003889 (E_RNA) where: Base-Base interactions energy: -52.119 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.406 local terms energy: -84.479200 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -123.762965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.762965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.762965 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.083 local terms energy: -84.293628 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 1.059 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -120.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205009 (E_RNA) where: Base-Base interactions energy: -44.983 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.528 local terms energy: -74.693929 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -15.926 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -117.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.705853 (E_RNA) where: Base-Base interactions energy: -50.876 where: short stacking energy: -42.254 Base-Backbone interact. energy: 3.182 local terms energy: -70.011387 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -0.005 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -412.529090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.529090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.529090 (E_RNA) where: Base-Base interactions energy: -274.383 where: short stacking energy: -92.352 Base-Backbone interact. energy: -1.980 local terms energy: -136.165632 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -34.807 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -363.833066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.833066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.833066 (E_RNA) where: Base-Base interactions energy: -239.066 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.017 local terms energy: -124.750814 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -36.154 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -310.415965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.415965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.415965 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -91.200 Base-Backbone interact. energy: 0.263 local terms energy: -120.836728 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -335.943128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.943128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.943128 (E_RNA) where: Base-Base interactions energy: -214.927 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.397 local terms energy: -120.619215 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -26.897 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: 357 Temperature: 1.100000 Total energy: -280.081721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.081721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.081721 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -72.780 Base-Backbone interact. energy: 0.761 local terms energy: -105.326290 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -285.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.242803 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.215 local terms energy: -110.442954 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -176.648265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.648265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.648265 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -45.447 Base-Backbone interact. energy: 0.600 local terms energy: -100.389187 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -146.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.139583 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.359 local terms energy: -92.860872 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -116.635085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.635085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.635085 (E_RNA) where: Base-Base interactions energy: -33.313 where: short stacking energy: -33.313 Base-Backbone interact. energy: 2.964 local terms energy: -86.286769 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -2.756 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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -107.902250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.902250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.902250 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -22.044 Base-Backbone interact. energy: 1.967 local terms energy: -83.079451 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -413.693602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.693602 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.550 local terms energy: -138.768053 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.085 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: 358 Temperature: 0.950000 Total energy: -370.624072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.624072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.624072 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.063 local terms energy: -130.372478 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -338.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.922220 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -109.245 Base-Backbone interact. energy: 0.012 local terms energy: -125.361284 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.179 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -329.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.286716 (E_RNA) where: Base-Base interactions energy: -213.961 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.394 local terms energy: -114.931869 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -298.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.591041 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.194 local terms energy: -108.304857 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -276.084607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.084607 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -77.014 Base-Backbone interact. energy: 0.449 local terms energy: -106.074830 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -209.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.845602 (E_RNA) where: Base-Base interactions energy: -119.447 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.196 local terms energy: -90.202594 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -141.399471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.399471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.399471 (E_RNA) where: Base-Base interactions energy: -39.681 where: short stacking energy: -38.525 Base-Backbone interact. energy: -0.446 local terms energy: -101.272817 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -121.543698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.543698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543698 (E_RNA) where: Base-Base interactions energy: -30.561 where: short stacking energy: -30.561 Base-Backbone interact. energy: 0.260 local terms energy: -91.242663 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -5.292 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -122.041547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.041547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.041547 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.357 local terms energy: -80.517490 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 1.475 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -399.991048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.991048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.991048 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -96.582 Base-Backbone interact. energy: 0.072 local terms energy: -126.827226 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -362.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.956402 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.191 local terms energy: -132.240504 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -318.560746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.560746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.560746 (E_RNA) where: Base-Base interactions energy: -185.492 where: short stacking energy: -77.812 Base-Backbone interact. energy: 0.418 local terms energy: -133.486907 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -26.134 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -329.095254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.095254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.095254 (E_RNA) where: Base-Base interactions energy: -208.808 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.047 local terms energy: -120.240821 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -26.398 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: 359 Temperature: 1.100000 Total energy: -303.604897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.604897 (E_RNA) where: Base-Base interactions energy: -183.516 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.434 local terms energy: -119.654717 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -284.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.424648 (E_RNA) where: Base-Base interactions energy: -180.876 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.023 local terms energy: -103.525855 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.240 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -206.127911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.127911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.127911 (E_RNA) where: Base-Base interactions energy: -112.459 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.472 local terms energy: -93.197546 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -116.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.695158 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -26.644 Base-Backbone interact. energy: 0.028 local terms energy: -83.088454 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 1.054 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -129.538274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.538274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.538274 (E_RNA) where: Base-Base interactions energy: -37.662 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.266 local terms energy: -91.609410 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -5.295 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -112.436251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.436251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.436251 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.472 local terms energy: -71.568211 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -414.349755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349755 (E_RNA) where: Base-Base interactions energy: -282.582 where: short stacking energy: -102.390 Base-Backbone interact. energy: -1.321 local terms energy: -130.446639 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.946 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -373.780206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.780206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780206 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.849 local terms energy: -123.644574 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -342.203323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.203323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203323 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -85.091 Base-Backbone interact. energy: -1.008 local terms energy: -123.428257 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -318.471616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.471616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.471616 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.064 local terms energy: -107.290812 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -20.661 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -289.456902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.456902 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -73.405 Base-Backbone interact. energy: 1.313 local terms energy: -118.264369 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.525 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: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -291.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.730759 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -76.416 Base-Backbone interact. energy: -1.402 local terms energy: -103.423981 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -17.485 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -208.093554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.093554 (E_RNA) where: Base-Base interactions energy: -110.181 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.780 local terms energy: -97.132841 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -120.118551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.118551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.118551 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.414 local terms energy: -82.378121 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -128.195563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.195563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.195563 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -42.697 Base-Backbone interact. energy: 0.145 local terms energy: -85.643941 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -108.548615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.548615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.548615 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -40.784 Base-Backbone interact. energy: 1.569 local terms energy: -69.053072 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -411.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185658 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -98.067 Base-Backbone interact. energy: -1.366 local terms energy: -126.054278 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -36.079 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -386.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.628353 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.201 local terms energy: -125.773703 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -335.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.624656 (E_RNA) where: Base-Base interactions energy: -216.682 where: short stacking energy: -102.926 Base-Backbone interact. energy: 0.413 local terms energy: -119.356298 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -311.988860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.988860 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.528 local terms energy: -122.254399 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -311.916685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.916685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.916685 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.093 local terms energy: -115.778268 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -24.248 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -194.853081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.853081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853081 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.236 local terms energy: -94.872461 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -291.948106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.948106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.948106 (E_RNA) where: Base-Base interactions energy: -176.791 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.081 local terms energy: -115.076105 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -127.490336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.490336 (E_RNA) where: Base-Base interactions energy: -52.659 where: short stacking energy: -35.879 Base-Backbone interact. energy: -0.265 local terms energy: -74.566943 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -122.344708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.344708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.344708 (E_RNA) where: Base-Base interactions energy: -44.403 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.403 local terms energy: -77.538398 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.698 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -104.845125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.845125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.845125 (E_RNA) where: Base-Base interactions energy: -27.884 where: short stacking energy: -23.436 Base-Backbone interact. energy: -0.341 local terms energy: -76.620117 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -420.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.323365 (E_RNA) where: Base-Base interactions energy: -275.594 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.756 local terms energy: -143.973828 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -385.604188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604188 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.186 local terms energy: -115.358195 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -346.147039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.147039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.147039 (E_RNA) where: Base-Base interactions energy: -220.498 where: short stacking energy: -98.435 Base-Backbone interact. energy: -1.680 local terms energy: -123.968805 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -301.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.473073 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -74.082 Base-Backbone interact. energy: 0.377 local terms energy: -115.999297 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -23.088 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: 362 Temperature: 1.100000 Total energy: -311.746429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746429 (E_RNA) where: Base-Base interactions energy: -193.653 where: short stacking energy: -74.529 Base-Backbone interact. energy: -0.400 local terms energy: -117.693869 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -225.821587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.821587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.821587 (E_RNA) where: Base-Base interactions energy: -119.273 where: short stacking energy: -60.725 Base-Backbone interact. energy: 1.618 local terms energy: -108.166618 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -298.261550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261550 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -90.364 Base-Backbone interact. energy: 0.284 local terms energy: -107.305595 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -130.516462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.516462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.516462 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.629 local terms energy: -78.322795 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -112.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.693843 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -23.684 Base-Backbone interact. energy: -0.238 local terms energy: -80.724634 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.874 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -125.934881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934881 (E_RNA) where: Base-Base interactions energy: -62.532 where: short stacking energy: -19.871 Base-Backbone interact. energy: -1.071 local terms energy: -62.332311 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -4.893 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -415.347814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.347814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.347814 (E_RNA) where: Base-Base interactions energy: -274.294 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.901 local terms energy: -140.152360 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -34.750 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -372.549197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.549197 (E_RNA) where: Base-Base interactions energy: -244.725 where: short stacking energy: -87.733 Base-Backbone interact. energy: -1.264 local terms energy: -126.559562 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -359.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.262903 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.200 local terms energy: -133.631152 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -301.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.348059 (E_RNA) where: Base-Base interactions energy: -187.004 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.068 local terms energy: -114.276386 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -22.628 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -301.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036248 (E_RNA) where: Base-Base interactions energy: -193.357 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.165 local terms energy: -107.514027 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -299.841577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.841577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.841577 (E_RNA) where: Base-Base interactions energy: -191.884 where: short stacking energy: -83.949 Base-Backbone interact. energy: 0.094 local terms energy: -108.051134 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -24.263 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -181.512470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.512470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.512470 (E_RNA) where: Base-Base interactions energy: -91.110 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.027 local terms energy: -90.375536 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -127.432838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.432838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.432838 (E_RNA) where: Base-Base interactions energy: -53.246 where: short stacking energy: -38.719 Base-Backbone interact. energy: -0.683 local terms energy: -73.503863 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: 3.560 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -113.710751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.710751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.710751 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -35.644 Base-Backbone interact. energy: 0.725 local terms energy: -69.055562 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: 0.822 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -111.412255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412255 (E_RNA) where: Base-Base interactions energy: -22.737 where: short stacking energy: -22.737 Base-Backbone interact. energy: -0.608 local terms energy: -88.066422 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -10.359 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -412.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.737238 (E_RNA) where: Base-Base interactions energy: -287.578 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.044 local terms energy: -125.115868 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -380.456450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.456450 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -89.654 Base-Backbone interact. energy: -1.326 local terms energy: -121.385639 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -27.374 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -351.947719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.947719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.947719 (E_RNA) where: Base-Base interactions energy: -226.595 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.301 local terms energy: -125.051757 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -31.277 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -318.373113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.373113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373113 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.619 local terms energy: -128.133264 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -289.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.816654 (E_RNA) where: Base-Base interactions energy: -175.467 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.093 local terms energy: -114.257514 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -287.253702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253702 (E_RNA) where: Base-Base interactions energy: -175.988 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.119 local terms energy: -111.147472 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -26.799 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -141.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.753368 (E_RNA) where: Base-Base interactions energy: -55.007 where: short stacking energy: -38.553 Base-Backbone interact. energy: -1.304 local terms energy: -85.442375 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.826 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -176.871991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.871991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.871991 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -46.600 Base-Backbone interact. energy: 1.268 local terms energy: -96.364844 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -122.026361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.026361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.026361 (E_RNA) where: Base-Base interactions energy: -38.669 where: short stacking energy: -37.191 Base-Backbone interact. energy: -0.316 local terms energy: -83.041225 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -103.020687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.020687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.020687 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -34.477 Base-Backbone interact. energy: -0.413 local terms energy: -62.473258 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -8.581 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -406.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.414791 (E_RNA) where: Base-Base interactions energy: -273.440 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.909 local terms energy: -132.065378 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -366.177542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177542 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.185 local terms energy: -121.327990 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -25.454 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -357.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.414881 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -106.209 Base-Backbone interact. energy: 1.768 local terms energy: -128.743836 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.242 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -330.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916926 (E_RNA) where: Base-Base interactions energy: -216.468 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.424 local terms energy: -114.024933 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -307.924870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.924870 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.842 local terms energy: -113.356769 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -309.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.449336 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.505 local terms energy: -111.591611 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.013 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: 365 Temperature: 1.200000 Total energy: -128.917481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.917481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.917481 (E_RNA) where: Base-Base interactions energy: -37.743 where: short stacking energy: -31.478 Base-Backbone interact. energy: 0.723 local terms energy: -91.898233 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -128.774361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774361 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -34.879 Base-Backbone interact. energy: 0.919 local terms energy: -70.415277 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -116.082860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.082860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.082860 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -35.403 Base-Backbone interact. energy: -0.262 local terms energy: -74.573032 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -114.805092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.805092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.805092 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.015 local terms energy: -62.067167 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -384.850556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.850556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.850556 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.821 local terms energy: -134.268459 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -401.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063864 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.254 local terms energy: -134.212979 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -352.994191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.994191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.994191 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -97.772 Base-Backbone interact. energy: -0.132 local terms energy: -126.026063 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -350.261864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.261864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.261864 (E_RNA) where: Base-Base interactions energy: -230.369 where: short stacking energy: -99.556 Base-Backbone interact. energy: -0.277 local terms energy: -119.615047 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -27.897 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -298.214867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.214867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214867 (E_RNA) where: Base-Base interactions energy: -173.665 where: short stacking energy: -70.363 Base-Backbone interact. energy: 0.040 local terms energy: -124.589754 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -289.558247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.558247 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -65.306 Base-Backbone interact. energy: 0.782 local terms energy: -102.507195 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -19.161 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -168.881037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.881037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.881037 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -49.751 Base-Backbone interact. energy: 0.168 local terms energy: -99.726508 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -172.715891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.715891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.715891 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -45.430 Base-Backbone interact. energy: 0.405 local terms energy: -80.842941 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -6.361 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -124.103643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.103643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.103643 (E_RNA) where: Base-Base interactions energy: -48.044 where: short stacking energy: -27.021 Base-Backbone interact. energy: 0.354 local terms energy: -76.413423 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -119.643048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.643048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.643048 (E_RNA) where: Base-Base interactions energy: -37.839 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.481 local terms energy: -81.322882 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -7.870 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: 367 Temperature: 0.900000 Total energy: -362.780606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.780606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780606 (E_RNA) where: Base-Base interactions energy: -235.268 where: short stacking energy: -101.360 Base-Backbone interact. energy: -1.836 local terms energy: -125.676761 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -30.128 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -400.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078736 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -101.557 Base-Backbone interact. energy: -0.679 local terms energy: -127.908428 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -332.078421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.078421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078421 (E_RNA) where: Base-Base interactions energy: -202.236 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.051 local terms energy: -129.792108 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -339.193414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.193414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193414 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -93.827 Base-Backbone interact. energy: 1.233 local terms energy: -124.279633 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -299.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.229763 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.223 local terms energy: -117.093911 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.065 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -284.225318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.225318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.225318 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.461 local terms energy: -112.053970 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -132.567387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.567387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.567387 (E_RNA) where: Base-Base interactions energy: -42.817 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.377 local terms energy: -89.373189 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -4.499 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -123.975274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.975274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.975274 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -22.189 Base-Backbone interact. energy: -0.395 local terms energy: -88.186976 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -126.702959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.702959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.702959 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.260 local terms energy: -77.244192 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -127.131591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.131591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.131591 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -38.197 Base-Backbone interact. energy: -0.252 local terms energy: -88.530779 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -411.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.718847 (E_RNA) where: Base-Base interactions energy: -281.535 where: short stacking energy: -111.352 Base-Backbone interact. energy: 3.475 local terms energy: -133.658586 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -380.186967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.186967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.186967 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.367 local terms energy: -125.951212 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -370.331748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.331748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.331748 (E_RNA) where: Base-Base interactions energy: -229.820 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.686 local terms energy: -139.825935 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -320.181907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.181907 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.221 local terms energy: -113.260797 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -294.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.842887 (E_RNA) where: Base-Base interactions energy: -191.601 where: short stacking energy: -92.518 Base-Backbone interact. energy: 0.145 local terms energy: -103.387009 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -290.951007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.951007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.951007 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.134 local terms energy: -115.988319 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.955 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -137.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.475757 (E_RNA) where: Base-Base interactions energy: -60.183 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.617 local terms energy: -76.675837 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -115.247464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.247464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.247464 (E_RNA) where: Base-Base interactions energy: -36.326 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.223 local terms energy: -78.698750 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -2.170 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -116.934373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934373 (E_RNA) where: Base-Base interactions energy: -34.105 where: short stacking energy: -24.777 Base-Backbone interact. energy: 0.851 local terms energy: -83.680444 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -110.532922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.532922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.532922 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -35.098 Base-Backbone interact. energy: 1.733 local terms energy: -73.696009 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: 1.676 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -399.745590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745590 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -97.234 Base-Backbone interact. energy: -1.084 local terms energy: -138.396235 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -379.667555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.667555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667555 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.673 local terms energy: -134.944589 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -30.355 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -367.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.752170 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.132 local terms energy: -124.651999 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -30.951 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -320.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453707 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.749 local terms energy: -115.537273 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -299.966694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.966694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.966694 (E_RNA) where: Base-Base interactions energy: -186.757 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.023 local terms energy: -113.187206 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -302.340628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.340628 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.417 local terms energy: -112.279833 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.033 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -131.523064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.523064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.523064 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -28.110 Base-Backbone interact. energy: 2.065 local terms energy: -90.256401 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -125.246484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.246484 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.513 local terms energy: -87.211967 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: 0.321 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -118.168848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.168848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168848 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.518 local terms energy: -77.694942 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -127.441041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.441041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441041 (E_RNA) where: Base-Base interactions energy: -40.732 where: short stacking energy: -33.017 Base-Backbone interact. energy: 1.171 local terms energy: -87.880363 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -1.957 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -412.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.300792 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.911 local terms energy: -134.978041 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -377.643183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643183 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.073 local terms energy: -131.893168 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -373.114881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.114881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114881 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.135 local terms energy: -126.009994 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -356.909486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909486 (E_RNA) where: Base-Base interactions energy: -235.984 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.574 local terms energy: -120.351260 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -316.336811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.336811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.336811 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.318 local terms energy: -116.545667 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.126 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -295.323558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.323558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.323558 (E_RNA) where: Base-Base interactions energy: -179.159 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.353 local terms energy: -115.811668 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -124.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.062921 (E_RNA) where: Base-Base interactions energy: -38.923 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.581 local terms energy: -84.558990 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -121.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.650621 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.636 local terms energy: -81.672202 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -117.275372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275372 (E_RNA) where: Base-Base interactions energy: -32.465 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.413 local terms energy: -84.397605 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -9.625 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -117.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.724992 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -31.592 Base-Backbone interact. energy: 0.617 local terms energy: -65.978601 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -7.766 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -405.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.697189 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.560 local terms energy: -139.311900 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -34.510 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -374.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.499647 (E_RNA) where: Base-Base interactions energy: -233.927 where: short stacking energy: -95.581 Base-Backbone interact. energy: -2.921 local terms energy: -137.651205 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -377.144543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.144543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.144543 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -101.388 Base-Backbone interact. energy: -1.070 local terms energy: -121.547759 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -29.790 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -354.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.485517 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.754 local terms energy: -129.805379 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -296.326195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.326195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.326195 (E_RNA) where: Base-Base interactions energy: -179.196 where: short stacking energy: -83.782 Base-Backbone interact. energy: -1.343 local terms energy: -115.787217 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -271.853826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.853826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.853826 (E_RNA) where: Base-Base interactions energy: -157.989 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.330 local terms energy: -113.534650 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -20.489 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -156.742834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.742834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.742834 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.505 local terms energy: -86.018116 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -6.436 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -138.400118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.400118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.400118 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.371 local terms energy: -94.227931 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -9.288 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -121.035827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.035827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.035827 (E_RNA) where: Base-Base interactions energy: -34.161 where: short stacking energy: -20.630 Base-Backbone interact. energy: 0.326 local terms energy: -87.200718 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -117.665553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.665553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.665553 (E_RNA) where: Base-Base interactions energy: -42.714 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.599 local terms energy: -74.351739 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -410.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.677918 (E_RNA) where: Base-Base interactions energy: -273.567 where: short stacking energy: -107.382 Base-Backbone interact. energy: 0.464 local terms energy: -137.575410 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -31.538 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -382.296089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.296089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.296089 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.194 local terms energy: -117.340601 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -28.830 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -365.885030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885030 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.540 local terms energy: -128.303467 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -370.445584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.445584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.445584 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.104 local terms energy: -125.910490 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -33.406 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -318.214338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.214338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.214338 (E_RNA) where: Base-Base interactions energy: -204.038 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.074 local terms energy: -114.102892 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -25.395 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -276.236523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236523 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.027 local terms energy: -113.405853 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -129.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.392921 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -38.259 Base-Backbone interact. energy: -2.158 local terms energy: -86.446494 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -131.643657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.643657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.643657 (E_RNA) where: Base-Base interactions energy: -45.663 where: short stacking energy: -32.593 Base-Backbone interact. energy: 0.801 local terms energy: -86.781506 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -130.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.983773 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -33.795 Base-Backbone interact. energy: 0.135 local terms energy: -92.671388 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -7.663 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -114.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.432640 (E_RNA) where: Base-Base interactions energy: -26.883 where: short stacking energy: -23.181 Base-Backbone interact. energy: -1.429 local terms energy: -86.120024 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -403.700324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.700324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.700324 (E_RNA) where: Base-Base interactions energy: -275.077 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.357 local terms energy: -128.266235 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -386.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453712 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.122 local terms energy: -133.239561 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.446 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -356.360969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.360969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.360969 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.201 local terms energy: -124.809870 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -28.487 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -310.985069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.985069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.985069 (E_RNA) where: Base-Base interactions energy: -190.434 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.439 local terms energy: -120.111286 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -19.951 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -356.614005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.614005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.614005 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -89.720 Base-Backbone interact. energy: -1.282 local terms energy: -121.506967 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -27.841 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: 373 Temperature: 1.150000 Total energy: -315.661964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661964 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.186 local terms energy: -123.118979 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.377 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -140.742887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.742887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.742887 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.114 local terms energy: -85.055357 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -12.555 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -141.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.790477 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -45.632 Base-Backbone interact. energy: 0.038 local terms energy: -88.334117 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -11.307 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -151.660351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.660351 (E_RNA) where: Base-Base interactions energy: -68.369 where: short stacking energy: -54.508 Base-Backbone interact. energy: 0.746 local terms energy: -84.036504 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -118.629131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.629131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.629131 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -20.316 Base-Backbone interact. energy: -0.283 local terms energy: -82.966271 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -389.878203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.878203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.878203 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.435 local terms energy: -128.303296 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -405.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.487968 (E_RNA) where: Base-Base interactions energy: -270.047 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.765 local terms energy: -134.675772 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -31.967 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -373.356267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.356267 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.081 local terms energy: -135.265620 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.503 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -319.658871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.658871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.658871 (E_RNA) where: Base-Base interactions energy: -191.657 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.818 local terms energy: -127.183695 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -307.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.366270 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.119 local terms energy: -109.023062 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.032 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: 374 Temperature: 1.150000 Total energy: -318.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756146 (E_RNA) where: Base-Base interactions energy: -200.617 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.972 local terms energy: -117.166374 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -143.194177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.194177 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.267 local terms energy: -80.369029 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -127.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.281064 (E_RNA) where: Base-Base interactions energy: -37.145 where: short stacking energy: -11.212 Base-Backbone interact. energy: -0.385 local terms energy: -89.750614 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -0.165 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -126.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.350155 (E_RNA) where: Base-Base interactions energy: -39.026 where: short stacking energy: -39.026 Base-Backbone interact. energy: -0.488 local terms energy: -86.836310 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -107.261456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.261456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.261456 (E_RNA) where: Base-Base interactions energy: -26.993 where: short stacking energy: -23.006 Base-Backbone interact. energy: 1.483 local terms energy: -81.751167 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: 4.517 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: 375 Temperature: 0.900000 Total energy: -396.155330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.155330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.155330 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.310 local terms energy: -131.898657 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -399.880961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.880961 (E_RNA) where: Base-Base interactions energy: -283.075 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.406 local terms energy: -116.399861 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -361.000826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.000826 (E_RNA) where: Base-Base interactions energy: -239.168 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.196 local terms energy: -121.637209 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -311.856321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.856321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.856321 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.627 local terms energy: -132.570649 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -298.747943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.747943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.747943 (E_RNA) where: Base-Base interactions energy: -183.529 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.365 local terms energy: -114.854062 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -280.083548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.083548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.083548 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -74.105 Base-Backbone interact. energy: 0.080 local terms energy: -102.947695 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -18.616 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -130.231919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.231919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.231919 (E_RNA) where: Base-Base interactions energy: -53.656 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.080 local terms energy: -76.496200 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -128.894665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894665 (E_RNA) where: Base-Base interactions energy: -44.066 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.711 local terms energy: -84.118135 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: 1.113 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -123.648463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.648463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.648463 (E_RNA) where: Base-Base interactions energy: -47.253 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.520 local terms energy: -75.875666 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -110.728209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.728209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.728209 (E_RNA) where: Base-Base interactions energy: -32.237 where: short stacking energy: -30.362 Base-Backbone interact. energy: 0.783 local terms energy: -79.274464 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -9.319 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -403.894131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.894131 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -101.879 Base-Backbone interact. energy: 3.106 local terms energy: -138.725732 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -380.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.407390 (E_RNA) where: Base-Base interactions energy: -255.699 where: short stacking energy: -89.308 Base-Backbone interact. energy: -1.504 local terms energy: -123.203618 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -27.625 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -332.768188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.768188 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.654 local terms energy: -126.368696 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -331.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915472 (E_RNA) where: Base-Base interactions energy: -228.556 where: short stacking energy: -97.212 Base-Backbone interact. energy: -0.173 local terms energy: -103.187059 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.723 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -299.329824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.329824 (E_RNA) where: Base-Base interactions energy: -185.055 where: short stacking energy: -82.871 Base-Backbone interact. energy: 1.714 local terms energy: -115.988837 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -292.553367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.553367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.553367 (E_RNA) where: Base-Base interactions energy: -183.119 where: short stacking energy: -80.374 Base-Backbone interact. energy: 0.501 local terms energy: -109.935109 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -25.935 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -127.335603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.335603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.335603 (E_RNA) where: Base-Base interactions energy: -46.259 where: short stacking energy: -39.126 Base-Backbone interact. energy: 0.936 local terms energy: -82.012276 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -168.289261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.289261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.289261 (E_RNA) where: Base-Base interactions energy: -79.775 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.099 local terms energy: -88.415323 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -133.910808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.910808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.910808 (E_RNA) where: Base-Base interactions energy: -46.896 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.204 local terms energy: -86.810608 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -1.864 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -138.057546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.057546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.057546 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -28.296 Base-Backbone interact. energy: 0.775 local terms energy: -79.524313 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -410.470791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.470791 (E_RNA) where: Base-Base interactions energy: -274.709 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.328 local terms energy: -135.433706 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -35.041 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -393.228860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.228860 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.154 local terms energy: -127.879216 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -316.559082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559082 (E_RNA) where: Base-Base interactions energy: -206.219 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.034 local terms energy: -110.307009 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -303.686002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.686002 (E_RNA) where: Base-Base interactions energy: -191.512 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.773 local terms energy: -111.401371 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -298.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.993065 (E_RNA) where: Base-Base interactions energy: -187.048 where: short stacking energy: -78.255 Base-Backbone interact. energy: 0.024 local terms energy: -111.969212 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.059 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: 377 Temperature: 1.150000 Total energy: -310.550158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.550158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.550158 (E_RNA) where: Base-Base interactions energy: -196.034 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.136 local terms energy: -114.379453 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -29.130 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: 377 Temperature: 1.200000 Total energy: -129.412804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.412804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.412804 (E_RNA) where: Base-Base interactions energy: -40.911 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.039 local terms energy: -88.462394 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -148.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.655426 (E_RNA) where: Base-Base interactions energy: -48.377 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.407 local terms energy: -99.872122 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -126.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.132307 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -39.915 Base-Backbone interact. energy: 1.295 local terms energy: -85.168453 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -7.544 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -108.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.986535 (E_RNA) where: Base-Base interactions energy: -24.645 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.370 local terms energy: -83.971357 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -421.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305903 (E_RNA) where: Base-Base interactions energy: -281.412 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.194 local terms energy: -139.700380 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -376.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149812 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.215 local terms energy: -123.188909 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -344.640723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.640723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640723 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -102.089 Base-Backbone interact. energy: -1.511 local terms energy: -113.895400 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -28.647 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -328.222581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.222581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.222581 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.122 local terms energy: -121.806251 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.792 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -308.433651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.433651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433651 (E_RNA) where: Base-Base interactions energy: -189.118 where: short stacking energy: -88.380 Base-Backbone interact. energy: -2.379 local terms energy: -116.936527 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -297.477978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.477978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.477978 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.100 local terms energy: -108.525677 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -24.041 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -140.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.289483 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.327 local terms energy: -92.844239 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -153.142657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.142657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.142657 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.155 local terms energy: -89.265118 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -110.938634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.938634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.938634 (E_RNA) where: Base-Base interactions energy: -29.923 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.475 local terms energy: -80.539905 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: 0.581 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -113.319312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.319312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.319312 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.326 local terms energy: -82.056655 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -410.265483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.265483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.265483 (E_RNA) where: Base-Base interactions energy: -273.133 where: short stacking energy: -109.092 Base-Backbone interact. energy: 0.259 local terms energy: -137.391871 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -360.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175896 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.174 local terms energy: -132.952911 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -357.815255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.815255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.815255 (E_RNA) where: Base-Base interactions energy: -241.063 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.639 local terms energy: -116.113495 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.378 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -308.422072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.422072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422072 (E_RNA) where: Base-Base interactions energy: -193.228 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.088 local terms energy: -115.105946 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -295.887384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.887384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.887384 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.938 local terms energy: -114.461162 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -20.291 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: 379 Temperature: 1.150000 Total energy: -295.013431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.013431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.013431 (E_RNA) where: Base-Base interactions energy: -188.010 where: short stacking energy: -85.337 Base-Backbone interact. energy: -1.218 local terms energy: -105.786302 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -173.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.723551 (E_RNA) where: Base-Base interactions energy: -80.353 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.723 local terms energy: -92.647281 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -143.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.757394 (E_RNA) where: Base-Base interactions energy: -64.210 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.756 local terms energy: -78.790728 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -118.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.031615 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -26.436 Base-Backbone interact. energy: -1.194 local terms energy: -74.851233 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -107.864872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864872 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.192 local terms energy: -62.302502 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -406.382404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.382404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382404 (E_RNA) where: Base-Base interactions energy: -269.265 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.509 local terms energy: -136.608329 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -346.521278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521278 (E_RNA) where: Base-Base interactions energy: -222.054 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.198 local terms energy: -124.269532 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -26.480 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: 380 Temperature: 1.000000 Total energy: -332.130711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.130711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.130711 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -93.613 Base-Backbone interact. energy: -1.442 local terms energy: -130.345162 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -32.182 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -354.211700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.211700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.211700 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.297 local terms energy: -106.461053 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.375 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: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -326.550160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550160 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -78.036 Base-Backbone interact. energy: -1.690 local terms energy: -129.000940 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -302.226660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.226660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226660 (E_RNA) where: Base-Base interactions energy: -185.771 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.268 local terms energy: -116.188377 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -18.750 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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -177.593587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.593587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.593587 (E_RNA) where: Base-Base interactions energy: -89.809 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.756 local terms energy: -87.028334 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.043 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -150.768294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.768294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.768294 (E_RNA) where: Base-Base interactions energy: -57.514 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.116 local terms energy: -93.138386 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -120.872734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.872734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872734 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -35.322 Base-Backbone interact. energy: 0.237 local terms energy: -79.357949 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -113.318411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.318411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.318411 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.507 local terms energy: -68.405256 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -16.053 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -401.114126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.114126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.114126 (E_RNA) where: Base-Base interactions energy: -269.853 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.508 local terms energy: -130.753416 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -363.285189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.285189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.285189 (E_RNA) where: Base-Base interactions energy: -237.891 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.161 local terms energy: -125.233217 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -31.861 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -344.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859136 (E_RNA) where: Base-Base interactions energy: -221.576 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.158 local terms energy: -123.124569 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -359.824131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.824131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.824131 (E_RNA) where: Base-Base interactions energy: -235.701 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.360 local terms energy: -123.763261 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -315.890840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.890840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.890840 (E_RNA) where: Base-Base interactions energy: -193.008 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.373 local terms energy: -122.509130 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -24.059 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -298.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.681518 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.419 local terms energy: -112.433305 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -133.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.815781 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.234 local terms energy: -92.347941 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 0.774 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -137.708904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.708904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.708904 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.879 local terms energy: -81.346964 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -6.198 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -117.964766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.964766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.964766 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.561 local terms energy: -83.135248 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: 0.573 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -113.034139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.034139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.034139 (E_RNA) where: Base-Base interactions energy: -29.451 where: short stacking energy: -17.168 Base-Backbone interact. energy: 0.581 local terms energy: -84.164376 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -409.723512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723512 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.339 local terms energy: -129.295273 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -345.848451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848451 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -96.007 Base-Backbone interact. energy: -1.279 local terms energy: -124.866008 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -372.159164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159164 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.877 local terms energy: -125.497510 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -318.326377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326377 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.623 local terms energy: -123.533838 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.146 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -299.857419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.857419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.857419 (E_RNA) where: Base-Base interactions energy: -183.378 where: short stacking energy: -84.743 Base-Backbone interact. energy: 0.181 local terms energy: -116.660237 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -295.560835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.560835 (E_RNA) where: Base-Base interactions energy: -187.629 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.296 local terms energy: -107.636628 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -143.880339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.880339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.880339 (E_RNA) where: Base-Base interactions energy: -47.792 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.334 local terms energy: -95.753979 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -142.261193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.261193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.261193 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -40.467 Base-Backbone interact. energy: 2.345 local terms energy: -85.199046 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -129.938390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.938390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.938390 (E_RNA) where: Base-Base interactions energy: -41.629 where: short stacking energy: -39.678 Base-Backbone interact. energy: 1.152 local terms energy: -89.461449 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -112.380643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380643 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -22.914 Base-Backbone interact. energy: -1.283 local terms energy: -78.514040 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -410.894920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894920 (E_RNA) where: Base-Base interactions energy: -283.786 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.132 local terms energy: -126.976512 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -370.875071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.875071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875071 (E_RNA) where: Base-Base interactions energy: -234.591 where: short stacking energy: -95.935 Base-Backbone interact. energy: -0.862 local terms energy: -135.422887 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -29.537 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -323.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.828544 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -94.184 Base-Backbone interact. energy: -2.061 local terms energy: -132.453365 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -34.667 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: 383 Temperature: 1.050000 Total energy: -320.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.634666 (E_RNA) where: Base-Base interactions energy: -200.790 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.103 local terms energy: -119.741059 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -303.567696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.567696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.567696 (E_RNA) where: Base-Base interactions energy: -184.029 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.430 local terms energy: -119.108610 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -309.609920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.609920 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.257 local terms energy: -111.114542 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -124.447462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.447462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.447462 (E_RNA) where: Base-Base interactions energy: -40.318 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.389 local terms energy: -83.740053 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -128.525210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.525210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.525210 (E_RNA) where: Base-Base interactions energy: -59.565 where: short stacking energy: -31.466 Base-Backbone interact. energy: 0.391 local terms energy: -69.351399 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: 3.221 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -162.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.200047 (E_RNA) where: Base-Base interactions energy: -70.542 where: short stacking energy: -50.044 Base-Backbone interact. energy: 0.585 local terms energy: -92.243022 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -114.466364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.466364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.466364 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.564 local terms energy: -78.181029 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -381.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.386504 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.230 local terms energy: -123.931117 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -392.353845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.353845 (E_RNA) where: Base-Base interactions energy: -267.334 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.344 local terms energy: -124.675668 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -334.910218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.910218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.910218 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -84.826 Base-Backbone interact. energy: 0.707 local terms energy: -118.960021 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -317.661473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.661473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.661473 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.139 local terms energy: -120.002608 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -31.470 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -296.545300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.545300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.545300 (E_RNA) where: Base-Base interactions energy: -181.367 where: short stacking energy: -76.574 Base-Backbone interact. energy: -0.101 local terms energy: -115.077842 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -303.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.313628 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -84.067 Base-Backbone interact. energy: 0.102 local terms energy: -121.079041 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -135.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.937291 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.686 local terms energy: -76.577909 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -124.670835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.670835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.670835 (E_RNA) where: Base-Base interactions energy: -44.598 where: short stacking energy: -22.668 Base-Backbone interact. energy: 0.983 local terms energy: -81.055164 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -118.887562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887562 (E_RNA) where: Base-Base interactions energy: -31.736 where: short stacking energy: -30.155 Base-Backbone interact. energy: 0.280 local terms energy: -87.431072 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -110.358004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358004 (E_RNA) where: Base-Base interactions energy: -36.193 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.614 local terms energy: -73.550372 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -1.327 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -375.966099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.966099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.966099 (E_RNA) where: Base-Base interactions energy: -250.810 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.715 local terms energy: -124.441785 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -26.455 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -390.337504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.337504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.337504 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -105.058 Base-Backbone interact. energy: -1.233 local terms energy: -128.958412 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -319.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.139671 (E_RNA) where: Base-Base interactions energy: -197.273 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.413 local terms energy: -121.453827 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -29.079 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -308.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.959765 (E_RNA) where: Base-Base interactions energy: -189.529 where: short stacking energy: -94.248 Base-Backbone interact. energy: -0.109 local terms energy: -119.321969 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -308.236473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.236473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.236473 (E_RNA) where: Base-Base interactions energy: -198.679 where: short stacking energy: -84.416 Base-Backbone interact. energy: -1.429 local terms energy: -108.127781 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -22.309 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -283.110177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.110177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110177 (E_RNA) where: Base-Base interactions energy: -170.234 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.696 local terms energy: -112.179450 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -21.136 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -135.094003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.094003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.094003 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -38.438 Base-Backbone interact. energy: 0.105 local terms energy: -83.126733 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -137.552597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.552597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.552597 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -29.909 Base-Backbone interact. energy: -0.331 local terms energy: -90.502191 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -125.135971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135971 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -37.094 Base-Backbone interact. energy: -0.479 local terms energy: -85.011777 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -3.787 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -103.768015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.768015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.768015 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.195 local terms energy: -70.954723 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -411.652584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.652584 (E_RNA) where: Base-Base interactions energy: -279.940 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.633 local terms energy: -131.079328 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -33.733 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -372.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919053 (E_RNA) where: Base-Base interactions energy: -251.314 where: short stacking energy: -100.986 Base-Backbone interact. energy: 2.354 local terms energy: -123.959633 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -323.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.472818 (E_RNA) where: Base-Base interactions energy: -215.281 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.088 local terms energy: -108.103776 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -9.376 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -329.837762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.837762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.837762 (E_RNA) where: Base-Base interactions energy: -215.321 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.369 local terms energy: -114.147602 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -298.225203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.225203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.225203 (E_RNA) where: Base-Base interactions energy: -188.061 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.842 local terms energy: -109.322451 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -293.322299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.322299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.322299 (E_RNA) where: Base-Base interactions energy: -183.064 where: short stacking energy: -92.781 Base-Backbone interact. energy: 0.624 local terms energy: -110.882151 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -22.243 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: 386 Temperature: 1.200000 Total energy: -140.436611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.436611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.436611 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.248 local terms energy: -97.096367 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -127.174444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174444 (E_RNA) where: Base-Base interactions energy: -43.614 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.544 local terms energy: -83.016149 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.309163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.309163 (E_RNA) where: Base-Base interactions energy: -52.373 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.350 local terms energy: -76.585572 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -4.437 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -112.656842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.656842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.656842 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.406 local terms energy: -81.551241 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -1.618 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -409.610320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610320 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -111.229 Base-Backbone interact. energy: -1.097 local terms energy: -135.722508 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -35.619 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -375.764730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.764730 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -99.183 Base-Backbone interact. energy: 0.439 local terms energy: -132.587843 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -28.954 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -331.387845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.387845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387845 (E_RNA) where: Base-Base interactions energy: -209.805 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.172 local terms energy: -121.410523 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -28.864 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -324.175881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.175881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.175881 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.703 local terms energy: -124.982803 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -29.099 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -299.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.253347 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.223 local terms energy: -118.831958 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -302.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.117896 (E_RNA) where: Base-Base interactions energy: -179.326 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.109 local terms energy: -122.682581 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -125.649315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.649315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.649315 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -48.836 Base-Backbone interact. energy: -1.636 local terms energy: -73.776567 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -126.175651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.175651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.175651 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -37.951 Base-Backbone interact. energy: 0.758 local terms energy: -88.982756 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -120.392806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.392806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.392806 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -24.496 Base-Backbone interact. energy: -0.208 local terms energy: -81.415147 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -121.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.272657 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -28.758 Base-Backbone interact. energy: 0.380 local terms energy: -74.224381 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -406.795912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795912 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -101.886 Base-Backbone interact. energy: 0.693 local terms energy: -139.349893 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -33.578 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -366.626370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.626370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.626370 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -100.068 Base-Backbone interact. energy: -1.241 local terms energy: -129.193048 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -322.370883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370883 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -82.917 Base-Backbone interact. energy: 1.626 local terms energy: -122.196791 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -314.841877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841877 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -99.679 Base-Backbone interact. energy: 0.153 local terms energy: -113.334091 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -309.354607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354607 (E_RNA) where: Base-Base interactions energy: -183.574 where: short stacking energy: -83.235 Base-Backbone interact. energy: -0.718 local terms energy: -125.062843 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -298.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.106483 (E_RNA) where: Base-Base interactions energy: -176.473 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.492 local terms energy: -121.141483 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -25.921 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -149.931840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.931840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.931840 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.360 local terms energy: -95.891662 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -123.697647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.697647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.697647 (E_RNA) where: Base-Base interactions energy: -47.822 where: short stacking energy: -26.558 Base-Backbone interact. energy: 0.040 local terms energy: -75.915633 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -119.172372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.172372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.172372 (E_RNA) where: Base-Base interactions energy: -41.199 where: short stacking energy: -37.044 Base-Backbone interact. energy: 0.433 local terms energy: -78.406212 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -109.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175714 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -19.642 Base-Backbone interact. energy: 0.093 local terms energy: -78.482413 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -410.001646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.001646 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -113.258 Base-Backbone interact. energy: 1.576 local terms energy: -135.300531 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -360.055578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.055578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.055578 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.868 local terms energy: -117.532071 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -349.474913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.474913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.474913 (E_RNA) where: Base-Base interactions energy: -217.785 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.194 local terms energy: -131.495805 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -319.214552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214552 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.137 local terms energy: -129.456194 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -320.495823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.495823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.495823 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -91.606 Base-Backbone interact. energy: -1.158 local terms energy: -108.501905 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -296.075180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.075180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.075180 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.053 local terms energy: -108.127020 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -29.366 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -138.533835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533835 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -31.810 Base-Backbone interact. energy: -1.051 local terms energy: -71.287811 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: 5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -144.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.348659 (E_RNA) where: Base-Base interactions energy: -53.543 where: short stacking energy: -40.867 Base-Backbone interact. energy: -0.354 local terms energy: -90.451659 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -127.546156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.546156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.546156 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -31.775 Base-Backbone interact. energy: 0.186 local terms energy: -81.294270 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -106.477223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.477223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.477223 (E_RNA) where: Base-Base interactions energy: -27.693 where: short stacking energy: -25.548 Base-Backbone interact. energy: -0.308 local terms energy: -78.476020 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: 4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -401.234303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.234303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.234303 (E_RNA) where: Base-Base interactions energy: -264.989 where: short stacking energy: -95.070 Base-Backbone interact. energy: 0.176 local terms energy: -136.420929 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -32.744 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -380.625635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625635 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -90.865 Base-Backbone interact. energy: -1.516 local terms energy: -121.292069 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -375.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.821419 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.208 local terms energy: -135.847404 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -321.004547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.004547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.004547 (E_RNA) where: Base-Base interactions energy: -190.400 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.175 local terms energy: -130.429775 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -21.996 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -307.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.829125 (E_RNA) where: Base-Base interactions energy: -193.025 where: short stacking energy: -89.254 Base-Backbone interact. energy: -1.016 local terms energy: -113.788234 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -24.683 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -298.872371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.872371 (E_RNA) where: Base-Base interactions energy: -182.169 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.156 local terms energy: -116.547183 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -139.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.623314 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -43.607 Base-Backbone interact. energy: -1.804 local terms energy: -91.339684 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -10.160 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -144.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.620625 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.099 local terms energy: -77.170398 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: 4.691 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -124.901612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901612 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.269 local terms energy: -81.854398 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -1.035 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -113.312016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.312016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.312016 (E_RNA) where: Base-Base interactions energy: -38.064 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.522 local terms energy: -74.726362 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: 6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -421.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392318 (E_RNA) where: Base-Base interactions energy: -279.752 where: short stacking energy: -105.574 Base-Backbone interact. energy: -0.460 local terms energy: -141.180529 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -386.553888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.553888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.553888 (E_RNA) where: Base-Base interactions energy: -250.972 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.204 local terms energy: -135.377102 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -363.502893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.502893 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -98.301 Base-Backbone interact. energy: -1.223 local terms energy: -122.158736 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -309.128344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.128344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.128344 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.079 local terms energy: -124.094248 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -26.576 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: 391 Temperature: 1.100000 Total energy: -351.142988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.142988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142988 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.630 local terms energy: -117.321569 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -286.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.685078 (E_RNA) where: Base-Base interactions energy: -179.136 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.449 local terms energy: -107.100072 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -138.133416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.133416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.133416 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -32.500 Base-Backbone interact. energy: -1.051 local terms energy: -83.862452 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -123.048065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.048065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.048065 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.924 local terms energy: -78.073934 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.229 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -146.860589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.860589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.860589 (E_RNA) where: Base-Base interactions energy: -58.905 where: short stacking energy: -16.334 Base-Backbone interact. energy: -1.611 local terms energy: -86.344777 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -114.828419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828419 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -39.644 Base-Backbone interact. energy: 0.917 local terms energy: -74.875406 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -4.629 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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -415.335767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.335767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.335767 (E_RNA) where: Base-Base interactions energy: -285.970 where: short stacking energy: -110.174 Base-Backbone interact. energy: 1.677 local terms energy: -131.042607 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -390.477782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.477782 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.121 local terms energy: -135.447691 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.461 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -359.996878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.996878 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.856 local terms energy: -123.582255 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -23.741 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -330.018513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.018513 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -98.862 Base-Backbone interact. energy: -1.180 local terms energy: -120.531191 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -35.028 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -324.329241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.329241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.329241 (E_RNA) where: Base-Base interactions energy: -207.693 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.306 local terms energy: -116.330104 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -304.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.769367 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.193 local terms energy: -110.516828 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -126.627763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627763 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.212 local terms energy: -92.659469 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -13.878 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -133.331077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.331077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331077 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.554 local terms energy: -78.660140 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -144.828270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.828270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.828270 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -49.128 Base-Backbone interact. energy: 0.305 local terms energy: -95.066847 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -118.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.658287 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -26.363 Base-Backbone interact. energy: -0.218 local terms energy: -84.297389 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -404.027900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.027900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027900 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.551 local terms energy: -130.969768 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -373.473053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473053 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.189 local terms energy: -131.049329 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -13.759 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -368.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007069 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.146 local terms energy: -122.336850 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.554 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -318.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.674428 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -87.235 Base-Backbone interact. energy: 1.333 local terms energy: -124.242103 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -301.300294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.300294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.300294 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.064 local terms energy: -114.050661 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -294.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.905768 (E_RNA) where: Base-Base interactions energy: -183.345 where: short stacking energy: -79.143 Base-Backbone interact. energy: 0.081 local terms energy: -111.641051 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.016 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -129.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.234029 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.110 local terms energy: -86.399553 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -120.019470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.019470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.019470 (E_RNA) where: Base-Base interactions energy: -34.892 where: short stacking energy: -18.735 Base-Backbone interact. energy: -1.264 local terms energy: -83.863022 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -117.371670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.371670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.371670 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -31.573 Base-Backbone interact. energy: 2.066 local terms energy: -84.559895 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -104.137376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137376 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -19.545 Base-Backbone interact. energy: -0.616 local terms energy: -58.996801 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: 7.580 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -405.156984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.156984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.156984 (E_RNA) where: Base-Base interactions energy: -267.582 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.799 local terms energy: -136.776509 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.881 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -378.372843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.372843 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.093 local terms energy: -132.404551 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.025 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -376.900408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900408 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.541 local terms energy: -127.045752 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -311.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.998926 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -86.326 Base-Backbone interact. energy: 0.596 local terms energy: -111.700095 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -308.751600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.751600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.751600 (E_RNA) where: Base-Base interactions energy: -198.649 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.203 local terms energy: -109.900192 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -13.392 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -289.347973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.347973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.347973 (E_RNA) where: Base-Base interactions energy: -181.370 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.196 local terms energy: -107.782221 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -132.027566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.027566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.027566 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.446 local terms energy: -82.039128 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.919 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -148.526698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.526698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.526698 (E_RNA) where: Base-Base interactions energy: -60.361 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.125 local terms energy: -88.040930 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -132.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.220028 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -39.517 Base-Backbone interact. energy: -0.232 local terms energy: -81.874638 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -111.572188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572188 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -32.526 Base-Backbone interact. energy: 1.517 local terms energy: -78.159211 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -407.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109309 (E_RNA) where: Base-Base interactions energy: -270.630 where: short stacking energy: -113.122 Base-Backbone interact. energy: 0.389 local terms energy: -136.868278 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -364.716023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.716023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716023 (E_RNA) where: Base-Base interactions energy: -242.155 where: short stacking energy: -92.866 Base-Backbone interact. energy: 0.183 local terms energy: -122.743215 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -358.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.571429 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.390 local terms energy: -126.401949 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -319.077478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.077478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.077478 (E_RNA) where: Base-Base interactions energy: -206.017 where: short stacking energy: -89.648 Base-Backbone interact. energy: 0.594 local terms energy: -113.654306 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.503 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -302.417173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417173 (E_RNA) where: Base-Base interactions energy: -190.740 where: short stacking energy: -85.022 Base-Backbone interact. energy: -1.408 local terms energy: -110.269995 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -25.004 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: 395 Temperature: 1.150000 Total energy: -290.117274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.117274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.117274 (E_RNA) where: Base-Base interactions energy: -183.247 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.231 local terms energy: -106.639160 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -129.790555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.790555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.790555 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -37.227 Base-Backbone interact. energy: 1.506 local terms energy: -87.460186 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -3.058 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -142.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.088806 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -40.925 Base-Backbone interact. energy: 0.374 local terms energy: -79.333564 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -107.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897148 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.379 local terms energy: -74.134145 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -4.655 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -120.699831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.699831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.699831 (E_RNA) where: Base-Base interactions energy: -49.102 where: short stacking energy: -36.135 Base-Backbone interact. energy: 0.801 local terms energy: -72.399273 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -407.795553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.795553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.795553 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.126 local terms energy: -127.911671 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -384.591133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.591133 (E_RNA) where: Base-Base interactions energy: -253.264 where: short stacking energy: -109.376 Base-Backbone interact. energy: 0.532 local terms energy: -131.858855 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -374.771599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.771599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771599 (E_RNA) where: Base-Base interactions energy: -240.118 where: short stacking energy: -104.168 Base-Backbone interact. energy: -0.070 local terms energy: -134.583810 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -324.637499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.637499 (E_RNA) where: Base-Base interactions energy: -201.507 where: short stacking energy: -89.556 Base-Backbone interact. energy: 1.504 local terms energy: -124.634370 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.665 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -309.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430245 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.402 local terms energy: -117.615638 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -286.926598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.926598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.926598 (E_RNA) where: Base-Base interactions energy: -177.896 where: short stacking energy: -83.205 Base-Backbone interact. energy: -1.108 local terms energy: -107.922791 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -22.883 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -171.450896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.450896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.450896 (E_RNA) where: Base-Base interactions energy: -82.857 where: short stacking energy: -50.257 Base-Backbone interact. energy: -0.183 local terms energy: -88.410848 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -136.189460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.189460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.189460 (E_RNA) where: Base-Base interactions energy: -55.317 where: short stacking energy: -40.735 Base-Backbone interact. energy: 0.016 local terms energy: -80.888092 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -2.546 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -116.518704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.518704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.518704 (E_RNA) where: Base-Base interactions energy: -39.558 where: short stacking energy: -33.938 Base-Backbone interact. energy: -0.191 local terms energy: -76.769744 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -127.326850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.326850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.326850 (E_RNA) where: Base-Base interactions energy: -44.583 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.316 local terms energy: -82.428221 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -384.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.326996 (E_RNA) where: Base-Base interactions energy: -255.284 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.656 local terms energy: -128.386422 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -375.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684981 (E_RNA) where: Base-Base interactions energy: -238.132 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.107 local terms energy: -137.445110 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -370.417851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417851 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -109.230 Base-Backbone interact. energy: -0.103 local terms energy: -134.045828 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -33.343 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -323.137662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.137662 (E_RNA) where: Base-Base interactions energy: -186.987 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.126 local terms energy: -136.024264 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -303.463671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463671 (E_RNA) where: Base-Base interactions energy: -184.857 where: short stacking energy: -93.602 Base-Backbone interact. energy: 0.219 local terms energy: -118.825052 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -313.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.581381 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.465 local terms energy: -114.790752 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -170.079324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.079324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.079324 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -34.541 Base-Backbone interact. energy: -0.913 local terms energy: -95.181600 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -127.197802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.197802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.197802 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -46.542 Base-Backbone interact. energy: -1.046 local terms energy: -79.610189 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -119.181783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.181783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.181783 (E_RNA) where: Base-Base interactions energy: -39.823 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.630 local terms energy: -78.728720 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -110.306704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.306704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.306704 (E_RNA) where: Base-Base interactions energy: -37.375 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.463 local terms energy: -72.469028 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -380.497497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.497497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497497 (E_RNA) where: Base-Base interactions energy: -244.215 where: short stacking energy: -105.367 Base-Backbone interact. energy: -1.648 local terms energy: -134.634240 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -31.636 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -403.679650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.679650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679650 (E_RNA) where: Base-Base interactions energy: -273.530 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.312 local terms energy: -129.838026 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.155 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -365.693119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693119 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -100.933 Base-Backbone interact. energy: -1.287 local terms energy: -132.365513 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.231 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -323.766836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.766836 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.518 local terms energy: -126.291892 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -332.942876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942876 (E_RNA) where: Base-Base interactions energy: -210.281 where: short stacking energy: -85.176 Base-Backbone interact. energy: -0.414 local terms energy: -122.247733 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -289.405079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405079 (E_RNA) where: Base-Base interactions energy: -182.190 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.973 local terms energy: -106.242139 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -124.140987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.140987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.140987 (E_RNA) where: Base-Base interactions energy: -43.493 where: short stacking energy: -37.804 Base-Backbone interact. energy: -0.683 local terms energy: -79.965168 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -136.423187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.423187 (E_RNA) where: Base-Base interactions energy: -52.149 where: short stacking energy: -35.780 Base-Backbone interact. energy: 0.389 local terms energy: -84.662499 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -126.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.042314 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -40.156 Base-Backbone interact. energy: 1.377 local terms energy: -77.538160 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: 1.392 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.034674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.034674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.034674 (E_RNA) where: Base-Base interactions energy: -29.435 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.356 local terms energy: -82.244142 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -379.590221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.590221 (E_RNA) where: Base-Base interactions energy: -253.226 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.113 local terms energy: -126.252016 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -29.540 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -403.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.384823 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.482 local terms energy: -140.147102 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -348.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.316704 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.091 local terms energy: -116.003810 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -28.256 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -354.870282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.870282 (E_RNA) where: Base-Base interactions energy: -219.465 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.103 local terms energy: -135.302507 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.404 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: 399 Temperature: 1.100000 Total energy: -317.684530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.684530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.684530 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -94.143 Base-Backbone interact. energy: -3.037 local terms energy: -120.463831 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -309.278529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.278529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.278529 (E_RNA) where: Base-Base interactions energy: -197.257 where: short stacking energy: -86.975 Base-Backbone interact. energy: 0.357 local terms energy: -112.377583 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -21.796 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -148.580472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.580472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.580472 (E_RNA) where: Base-Base interactions energy: -56.597 where: short stacking energy: -42.049 Base-Backbone interact. energy: 0.097 local terms energy: -92.080968 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -5.837 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -113.579908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.579908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.579908 (E_RNA) where: Base-Base interactions energy: -33.201 where: short stacking energy: -25.713 Base-Backbone interact. energy: -2.860 local terms energy: -77.519559 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -124.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.658153 (E_RNA) where: Base-Base interactions energy: -31.330 where: short stacking energy: -27.331 Base-Backbone interact. energy: 3.184 local terms energy: -96.512419 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -17.085 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -112.887216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.887216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.887216 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -41.207 Base-Backbone interact. energy: 1.645 local terms energy: -71.461793 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -407.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.082562 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -105.029 Base-Backbone interact. energy: 0.498 local terms energy: -138.766904 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -33.149 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -371.991889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.991889 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.208 local terms energy: -127.523699 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.537 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -369.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167715 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.200 local terms energy: -124.982296 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -33.798 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -349.526111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.526111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.526111 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.135 local terms energy: -125.692603 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -311.118440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.118440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118440 (E_RNA) where: Base-Base interactions energy: -187.991 where: short stacking energy: -93.621 Base-Backbone interact. energy: -1.097 local terms energy: -122.030542 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -301.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.221203 (E_RNA) where: Base-Base interactions energy: -204.772 where: short stacking energy: -88.816 Base-Backbone interact. energy: 0.051 local terms energy: -96.499507 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -126.636745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636745 (E_RNA) where: Base-Base interactions energy: -47.338 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.541 local terms energy: -78.757966 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -119.020553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.020553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.020553 (E_RNA) where: Base-Base interactions energy: -27.673 where: short stacking energy: -21.434 Base-Backbone interact. energy: 0.594 local terms energy: -91.941686 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 4.432 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -132.529896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.529896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.529896 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.595 local terms energy: -84.677103 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -120.254338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254338 (E_RNA) where: Base-Base interactions energy: -51.632 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.484 local terms energy: -68.138692 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: 6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -390.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.273276 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.670 local terms energy: -122.233999 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -380.794265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794265 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.034 local terms energy: -130.721293 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -358.361532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.361532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.361532 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.287 local terms energy: -125.347980 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -354.449408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.449408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.449408 (E_RNA) where: Base-Base interactions energy: -224.573 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.216 local terms energy: -129.660100 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -28.903 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -302.473971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.473971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.473971 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -84.544 Base-Backbone interact. energy: 2.040 local terms energy: -109.031480 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -23.660 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -289.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067747 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -77.790 Base-Backbone interact. energy: 0.081 local terms energy: -115.733622 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -140.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.314432 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -33.350 Base-Backbone interact. energy: 0.799 local terms energy: -96.911257 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -5.525 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -140.257787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.257787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.257787 (E_RNA) where: Base-Base interactions energy: -59.070 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.044 local terms energy: -81.143764 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.361 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: 401 Temperature: 1.300000 Total energy: -124.018466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.018466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.018466 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.546 local terms energy: -80.108847 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -4.791 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -113.932981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.932981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.932981 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.470 local terms energy: -67.690890 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -401.754927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.754927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.754927 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -105.615 Base-Backbone interact. energy: -1.001 local terms energy: -138.427753 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -375.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.326755 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.244 local terms energy: -127.715267 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -359.348406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348406 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.118 local terms energy: -130.998259 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -370.777556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.777556 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -95.972 Base-Backbone interact. energy: -0.247 local terms energy: -128.478777 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.566 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -303.900408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.900408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.900408 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.104 local terms energy: -120.350865 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -295.110478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.110478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.110478 (E_RNA) where: Base-Base interactions energy: -179.101 where: short stacking energy: -79.402 Base-Backbone interact. energy: -0.349 local terms energy: -115.660340 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -22.397 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -154.876816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.876816 (E_RNA) where: Base-Base interactions energy: -57.446 where: short stacking energy: -48.885 Base-Backbone interact. energy: -0.251 local terms energy: -97.179528 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -168.712433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.712433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.712433 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.387 local terms energy: -100.827289 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -14.693 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -113.757358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.757358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.757358 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -26.358 Base-Backbone interact. energy: 1.582 local terms energy: -86.255896 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -125.309476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.309476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.309476 (E_RNA) where: Base-Base interactions energy: -25.663 where: short stacking energy: -22.550 Base-Backbone interact. energy: 2.948 local terms energy: -102.593801 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -5.368 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -391.195245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.195245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.195245 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.031 local terms energy: -130.480415 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -391.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137435 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.047 local terms energy: -141.967177 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -341.616510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.616510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.616510 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.224 local terms energy: -122.424385 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -342.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795613 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -94.154 Base-Backbone interact. energy: -1.133 local terms energy: -131.994593 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -308.358252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.358252 (E_RNA) where: Base-Base interactions energy: -193.565 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.277 local terms energy: -114.516426 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -292.712921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.712921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.712921 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -73.039 Base-Backbone interact. energy: -0.136 local terms energy: -118.592954 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -27.017 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -149.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.872651 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.160 local terms energy: -89.036382 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -123.442580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.442580 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.235 local terms energy: -89.808122 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -120.901865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.901865 (E_RNA) where: Base-Base interactions energy: -37.431 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.378 local terms energy: -83.092542 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -106.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.551489 (E_RNA) where: Base-Base interactions energy: -31.780 where: short stacking energy: -28.184 Base-Backbone interact. energy: -0.608 local terms energy: -74.164208 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -394.429165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.429165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.429165 (E_RNA) where: Base-Base interactions energy: -256.497 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.076 local terms energy: -137.855872 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.162 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -390.380053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.380053 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.473 local terms energy: -123.076352 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -354.626232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.626232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.626232 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -101.509 Base-Backbone interact. energy: 0.332 local terms energy: -127.063512 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -364.341474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.341474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341474 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.294 local terms energy: -122.648925 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -294.715470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.715470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715470 (E_RNA) where: Base-Base interactions energy: -176.457 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.524 local terms energy: -117.735056 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -306.362736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.362736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.362736 (E_RNA) where: Base-Base interactions energy: -186.753 where: short stacking energy: -94.202 Base-Backbone interact. energy: 0.034 local terms energy: -119.644118 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -138.686200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.686200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.686200 (E_RNA) where: Base-Base interactions energy: -53.853 where: short stacking energy: -41.013 Base-Backbone interact. energy: -0.881 local terms energy: -83.952187 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -139.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.919020 (E_RNA) where: Base-Base interactions energy: -54.225 where: short stacking energy: -44.414 Base-Backbone interact. energy: -0.837 local terms energy: -84.856714 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -169.384570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.384570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.384570 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.262 local terms energy: -85.276464 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -2.723 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -118.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.951609 (E_RNA) where: Base-Base interactions energy: -34.587 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.741 local terms energy: -83.623292 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -400.340041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.340041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.340041 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.101 local terms energy: -142.194814 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -385.390421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390421 (E_RNA) where: Base-Base interactions energy: -240.859 where: short stacking energy: -94.439 Base-Backbone interact. energy: 0.117 local terms energy: -144.648932 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -350.343672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343672 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -92.490 Base-Backbone interact. energy: -1.209 local terms energy: -133.006675 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -34.101 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: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -370.180940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.180940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.180940 (E_RNA) where: Base-Base interactions energy: -246.742 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.094 local terms energy: -123.344684 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.881 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -314.812197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.812197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.812197 (E_RNA) where: Base-Base interactions energy: -190.772 where: short stacking energy: -95.072 Base-Backbone interact. energy: 0.638 local terms energy: -124.678474 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -30.320 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -298.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.481479 (E_RNA) where: Base-Base interactions energy: -182.123 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.092 local terms energy: -116.266535 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.011 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -133.826554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.826554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.826554 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.279 local terms energy: -96.237721 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -12.179 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -199.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.067270 (E_RNA) where: Base-Base interactions energy: -98.497 where: short stacking energy: -43.703 Base-Backbone interact. energy: 2.291 local terms energy: -102.861261 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -124.801092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.801092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.801092 (E_RNA) where: Base-Base interactions energy: -40.597 where: short stacking energy: -25.675 Base-Backbone interact. energy: -1.095 local terms energy: -83.109396 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.631353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.631353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.631353 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -23.780 Base-Backbone interact. energy: -1.185 local terms energy: -77.214538 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -384.471699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.471699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.471699 (E_RNA) where: Base-Base interactions energy: -256.309 where: short stacking energy: -104.756 Base-Backbone interact. energy: 0.342 local terms energy: -128.505010 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -381.167558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167558 (E_RNA) where: Base-Base interactions energy: -255.946 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.387 local terms energy: -124.834466 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -355.430735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.430735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.430735 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -97.405 Base-Backbone interact. energy: -1.060 local terms energy: -121.105713 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -359.659019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659019 (E_RNA) where: Base-Base interactions energy: -243.366 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.134 local terms energy: -116.158440 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -307.863692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.863692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863692 (E_RNA) where: Base-Base interactions energy: -192.060 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.552 local terms energy: -115.252119 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -308.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.543654 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.419 local terms energy: -112.765458 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -212.439758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.439758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.439758 (E_RNA) where: Base-Base interactions energy: -121.663 where: short stacking energy: -49.682 Base-Backbone interact. energy: 1.143 local terms energy: -91.919653 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -129.283376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.283376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.283376 (E_RNA) where: Base-Base interactions energy: -52.900 where: short stacking energy: -34.046 Base-Backbone interact. energy: -1.007 local terms energy: -75.376758 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -138.288732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.288732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.288732 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.265 local terms energy: -80.813911 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -116.246037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.246037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.246037 (E_RNA) where: Base-Base interactions energy: -32.427 where: short stacking energy: -26.820 Base-Backbone interact. energy: -0.426 local terms energy: -83.393054 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -388.700569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700569 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.411 local terms energy: -137.490643 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -377.481993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.481993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.481993 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.186 local terms energy: -134.242644 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -363.115894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.115894 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.743 local terms energy: -127.897073 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -359.532102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.532102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532102 (E_RNA) where: Base-Base interactions energy: -240.781 where: short stacking energy: -104.780 Base-Backbone interact. energy: 2.172 local terms energy: -120.922236 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -309.439722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.439722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.439722 (E_RNA) where: Base-Base interactions energy: -198.100 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.790 local terms energy: -110.549469 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -288.466193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.466193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466193 (E_RNA) where: Base-Base interactions energy: -172.804 where: short stacking energy: -78.650 Base-Backbone interact. energy: 0.410 local terms energy: -116.072633 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -25.169 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -229.024547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024547 (E_RNA) where: Base-Base interactions energy: -125.901 where: short stacking energy: -67.619 Base-Backbone interact. energy: 0.658 local terms energy: -103.781179 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -17.996 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -124.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.176944 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.375 local terms energy: -91.733646 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.148 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -120.354449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354449 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -36.513 Base-Backbone interact. energy: 2.536 local terms energy: -76.188658 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -0.765 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -110.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428504 (E_RNA) where: Base-Base interactions energy: -26.024 where: short stacking energy: -19.233 Base-Backbone interact. energy: -0.143 local terms energy: -84.261467 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -388.787843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787843 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -104.045 Base-Backbone interact. energy: -1.059 local terms energy: -134.933005 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -373.673983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.673983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673983 (E_RNA) where: Base-Base interactions energy: -237.952 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.018 local terms energy: -135.703995 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -362.832414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.832414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.832414 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -94.633 Base-Backbone interact. energy: 0.091 local terms energy: -128.930662 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.590 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -361.726731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.726731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.726731 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -92.055 Base-Backbone interact. energy: -0.243 local terms energy: -130.758175 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -301.573716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.573716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573716 (E_RNA) where: Base-Base interactions energy: -177.798 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.149 local terms energy: -123.626795 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -303.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.797281 (E_RNA) where: Base-Base interactions energy: -190.282 where: short stacking energy: -91.722 Base-Backbone interact. energy: 2.915 local terms energy: -116.429973 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -223.052325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.052325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052325 (E_RNA) where: Base-Base interactions energy: -123.457 where: short stacking energy: -57.061 Base-Backbone interact. energy: -0.323 local terms energy: -99.271901 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -126.912401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.912401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.912401 (E_RNA) where: Base-Base interactions energy: -44.085 where: short stacking energy: -33.287 Base-Backbone interact. energy: 0.392 local terms energy: -83.218826 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -130.714493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.714493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.714493 (E_RNA) where: Base-Base interactions energy: -59.166 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.273 local terms energy: -71.275111 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -113.404489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.404489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.404489 (E_RNA) where: Base-Base interactions energy: -26.458 where: short stacking energy: -24.768 Base-Backbone interact. energy: 1.217 local terms energy: -88.162859 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -7.221 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -392.354901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354901 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -103.702 Base-Backbone interact. energy: 0.151 local terms energy: -135.834909 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -29.524 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -374.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.553215 (E_RNA) where: Base-Base interactions energy: -243.114 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.392 local terms energy: -131.047325 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -367.511250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511250 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.316 local terms energy: -127.900666 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -22.847 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -354.975056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975056 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.173 local terms energy: -123.508562 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -14.817 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -289.765210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.765210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765210 (E_RNA) where: Base-Base interactions energy: -169.307 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.048 local terms energy: -120.410611 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -294.894817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.894817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.894817 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.194 local terms energy: -109.886270 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -229.093937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.093937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.093937 (E_RNA) where: Base-Base interactions energy: -129.989 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.418 local terms energy: -98.687086 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -137.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.444011 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.856 local terms energy: -86.624437 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -120.926901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.926901 (E_RNA) where: Base-Base interactions energy: -49.900 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.595 local terms energy: -70.431636 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -16.340 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -108.261883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.261883 (E_RNA) where: Base-Base interactions energy: -37.439 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.235 local terms energy: -70.587868 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -394.977649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.977649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977649 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -113.116 Base-Backbone interact. energy: 0.389 local terms energy: -130.656384 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -366.955097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.955097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.955097 (E_RNA) where: Base-Base interactions energy: -242.539 where: short stacking energy: -97.601 Base-Backbone interact. energy: -0.473 local terms energy: -123.943269 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.551 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -377.423648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.423648 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.043 local terms energy: -129.344123 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -19.997 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -356.672173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672173 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -98.822 Base-Backbone interact. energy: 0.074 local terms energy: -126.271601 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -311.377861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.377861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.377861 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.074 local terms energy: -132.563237 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -31.574 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: 410 Temperature: 1.150000 Total energy: -292.788745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.788745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.788745 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.109 local terms energy: -117.164511 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -228.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.944104 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -69.730 Base-Backbone interact. energy: 0.076 local terms energy: -95.942497 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -125.214398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.214398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.214398 (E_RNA) where: Base-Base interactions energy: -39.644 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.151 local terms energy: -85.418861 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -129.611659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.611659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.611659 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.575 local terms energy: -82.987960 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -2.751 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -115.802148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.802148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.802148 (E_RNA) where: Base-Base interactions energy: -53.830 where: short stacking energy: -33.470 Base-Backbone interact. energy: -1.454 local terms energy: -60.517986 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -390.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.092242 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.828 local terms energy: -135.963112 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -391.516492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516492 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.668 local terms energy: -130.607138 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -355.367389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.367389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.367389 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.064 local terms energy: -131.705659 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.000 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -353.907640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907640 (E_RNA) where: Base-Base interactions energy: -227.533 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.200 local terms energy: -126.174298 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -31.042 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -307.664788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.664788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.664788 (E_RNA) where: Base-Base interactions energy: -188.697 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.533 local terms energy: -118.434011 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -300.150504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.150504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.150504 (E_RNA) where: Base-Base interactions energy: -187.404 where: short stacking energy: -82.720 Base-Backbone interact. energy: -1.671 local terms energy: -111.075896 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -22.186 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: 411 Temperature: 1.200000 Total energy: -221.442209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442209 (E_RNA) where: Base-Base interactions energy: -122.628 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.470 local terms energy: -98.344454 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -134.484007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.484007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484007 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.557 local terms energy: -78.940947 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -7.395 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -122.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511429 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -29.362 Base-Backbone interact. energy: 0.517 local terms energy: -83.228572 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -119.500725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.500725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.500725 (E_RNA) where: Base-Base interactions energy: -42.439 where: short stacking energy: -42.439 Base-Backbone interact. energy: -0.422 local terms energy: -76.639144 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -399.278510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278510 (E_RNA) where: Base-Base interactions energy: -270.245 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.522 local terms energy: -128.511421 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -35.111 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -386.426107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426107 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -111.417 Base-Backbone interact. energy: 0.296 local terms energy: -142.284998 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -353.788050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.788050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.788050 (E_RNA) where: Base-Base interactions energy: -230.211 where: short stacking energy: -98.777 Base-Backbone interact. energy: 0.724 local terms energy: -124.301560 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -360.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.041887 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -99.792 Base-Backbone interact. energy: 1.091 local terms energy: -132.108738 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -35.713 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -312.084269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084269 (E_RNA) where: Base-Base interactions energy: -191.097 where: short stacking energy: -82.980 Base-Backbone interact. energy: -1.065 local terms energy: -119.921642 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -292.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.253238 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.045 local terms energy: -122.188878 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -150.440556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.440556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.440556 (E_RNA) where: Base-Base interactions energy: -62.590 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.752 local terms energy: -87.099060 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -214.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.024002 (E_RNA) where: Base-Base interactions energy: -121.198 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.016 local terms energy: -92.809757 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -11.975 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -129.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.284255 (E_RNA) where: Base-Base interactions energy: -40.387 where: short stacking energy: -36.142 Base-Backbone interact. energy: -1.366 local terms energy: -87.531617 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -4.815 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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -131.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.354340 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -33.397 Base-Backbone interact. energy: 0.205 local terms energy: -74.699562 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -392.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.396162 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.468 local terms energy: -136.215013 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.017 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -383.661968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661968 (E_RNA) where: Base-Base interactions energy: -243.851 where: short stacking energy: -102.072 Base-Backbone interact. energy: -0.307 local terms energy: -139.503646 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -35.010 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -340.171109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171109 (E_RNA) where: Base-Base interactions energy: -212.449 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.238 local terms energy: -127.484018 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -33.702 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -363.990236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990236 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -95.160 Base-Backbone interact. energy: 1.865 local terms energy: -134.026472 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -35.898 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -307.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.536505 (E_RNA) where: Base-Base interactions energy: -187.568 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.074 local terms energy: -119.894642 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -304.182087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182087 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.097 local terms energy: -117.803122 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -26.534 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: 413 Temperature: 1.200000 Total energy: -143.728261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.728261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.728261 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -42.799 Base-Backbone interact. energy: 2.065 local terms energy: -77.709339 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 2.975 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -195.682985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.682985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682985 (E_RNA) where: Base-Base interactions energy: -107.730 where: short stacking energy: -47.117 Base-Backbone interact. energy: -0.974 local terms energy: -86.979439 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -2.948 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -115.182855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.182855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.182855 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.386 local terms energy: -81.066117 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -10.520 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -115.779920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.779920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.779920 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -26.540 Base-Backbone interact. energy: -0.309 local terms energy: -78.099638 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -384.289436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289436 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.960 local terms energy: -126.779030 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -377.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774076 (E_RNA) where: Base-Base interactions energy: -242.276 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.142 local terms energy: -135.356254 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.388 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: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -367.033855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033855 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.335 local terms energy: -130.493430 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.502 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -320.150814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.150814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.150814 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.439 local terms energy: -122.098595 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -303.205631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205631 (E_RNA) where: Base-Base interactions energy: -177.783 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.187 local terms energy: -125.235012 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -21.729 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -335.403341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.403341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.403341 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -85.016 Base-Backbone interact. energy: -0.112 local terms energy: -131.300388 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -193.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.595049 (E_RNA) where: Base-Base interactions energy: -94.458 where: short stacking energy: -47.727 Base-Backbone interact. energy: -0.465 local terms energy: -98.672079 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -136.581506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.581506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.581506 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.378 local terms energy: -84.012160 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -6.063 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -129.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.310650 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.275 local terms energy: -83.285162 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -108.826802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.826802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.826802 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.341 local terms energy: -78.473137 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: 4.996 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -385.556510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.556510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.556510 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -99.411 Base-Backbone interact. energy: -1.806 local terms energy: -127.005462 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.180 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -354.362931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.362931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.362931 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.303 local terms energy: -127.463387 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -336.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.876706 (E_RNA) where: Base-Base interactions energy: -212.513 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.548 local terms energy: -123.814998 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -26.147 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -309.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.293318 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.211 local terms energy: -110.718425 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -318.469845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.469845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.469845 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.794 local terms energy: -125.145133 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -31.549 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -328.227891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227891 (E_RNA) where: Base-Base interactions energy: -222.854 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.363 local terms energy: -105.010277 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -19.779 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -215.334135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334135 (E_RNA) where: Base-Base interactions energy: -121.101 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.440 local terms energy: -93.793028 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -133.134785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.134785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.134785 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -35.506 Base-Backbone interact. energy: 1.111 local terms energy: -85.519780 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -125.774711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.774711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.774711 (E_RNA) where: Base-Base interactions energy: -52.091 where: short stacking energy: -44.681 Base-Backbone interact. energy: 0.141 local terms energy: -73.824998 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -6.147 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -137.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.042711 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.110 local terms energy: -82.295184 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -4.950 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -392.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.514383 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.142 local terms energy: -126.488161 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -349.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.148333 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -101.266 Base-Backbone interact. energy: -0.938 local terms energy: -117.559127 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -329.301930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.301930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301930 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.149 local terms energy: -129.796015 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -303.135574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135574 (E_RNA) where: Base-Base interactions energy: -187.254 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.124 local terms energy: -115.757359 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -318.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.575261 (E_RNA) where: Base-Base interactions energy: -201.182 where: short stacking energy: -94.144 Base-Backbone interact. energy: -0.049 local terms energy: -117.344200 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -12.038 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -291.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.652548 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.239 local terms energy: -116.918709 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -18.485 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: 416 Temperature: 1.200000 Total energy: -226.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.187209 (E_RNA) where: Base-Base interactions energy: -132.420 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.500 local terms energy: -93.266916 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -147.330232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.330232 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.322 local terms energy: -82.857653 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -4.552 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -113.009022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.009022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.009022 (E_RNA) where: Base-Base interactions energy: -25.267 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.133 local terms energy: -87.609705 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -115.631108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631108 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.263 local terms energy: -73.208427 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -385.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.628198 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -100.042 Base-Backbone interact. energy: 0.293 local terms energy: -130.526441 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -30.660 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -357.519453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.519453 (E_RNA) where: Base-Base interactions energy: -231.172 where: short stacking energy: -105.672 Base-Backbone interact. energy: -1.092 local terms energy: -125.256045 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -329.349860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.349860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.349860 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.065 local terms energy: -134.826109 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -313.690357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.690357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.690357 (E_RNA) where: Base-Base interactions energy: -186.246 where: short stacking energy: -91.369 Base-Backbone interact. energy: -1.165 local terms energy: -126.279359 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -26.425 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -292.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.151972 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.163 local terms energy: -114.601554 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -21.942 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -293.199728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.199728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.199728 (E_RNA) where: Base-Base interactions energy: -189.074 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.847 local terms energy: -103.278694 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -25.832 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -238.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.984631 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -68.589 Base-Backbone interact. energy: 0.320 local terms energy: -107.334562 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -127.341192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.341192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.341192 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -29.900 Base-Backbone interact. energy: -1.212 local terms energy: -92.027281 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -2.764 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -131.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.500805 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -48.625 Base-Backbone interact. energy: -1.386 local terms energy: -68.145219 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -118.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.559396 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -34.400 Base-Backbone interact. energy: 2.003 local terms energy: -78.377154 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -395.715910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.715910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715910 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.288 local terms energy: -133.001927 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -359.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341391 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.167 local terms energy: -127.333557 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.959 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -320.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077472 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -83.685 Base-Backbone interact. energy: -1.772 local terms energy: -121.972013 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -315.931290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.931290 (E_RNA) where: Base-Base interactions energy: -184.459 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.018 local terms energy: -131.454359 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -310.435362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435362 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.086 local terms energy: -116.747730 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -290.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.364902 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -75.634 Base-Backbone interact. energy: -1.494 local terms energy: -103.806181 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -229.811729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811729 (E_RNA) where: Base-Base interactions energy: -120.397 where: short stacking energy: -58.865 Base-Backbone interact. energy: -1.692 local terms energy: -107.723011 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -15.261 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -125.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315109 (E_RNA) where: Base-Base interactions energy: -42.081 where: short stacking energy: -23.054 Base-Backbone interact. energy: -0.491 local terms energy: -82.742799 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -17.985 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -124.832591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.832591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.832591 (E_RNA) where: Base-Base interactions energy: -52.327 where: short stacking energy: -34.949 Base-Backbone interact. energy: 2.176 local terms energy: -74.681505 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -131.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.094893 (E_RNA) where: Base-Base interactions energy: -56.904 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.322 local terms energy: -73.868531 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -382.954711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954711 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -99.785 Base-Backbone interact. energy: 0.284 local terms energy: -133.203430 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -30.330 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -348.583674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.583674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.583674 (E_RNA) where: Base-Base interactions energy: -210.461 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.050 local terms energy: -138.072571 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -350.178275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178275 (E_RNA) where: Base-Base interactions energy: -231.727 where: short stacking energy: -105.549 Base-Backbone interact. energy: -0.138 local terms energy: -118.313091 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -306.982136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.982136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.982136 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -89.850 Base-Backbone interact. energy: 0.130 local terms energy: -124.762961 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -312.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.359800 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.428 local terms energy: -114.963685 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -240.619219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.619219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.619219 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -73.352 Base-Backbone interact. energy: -0.140 local terms energy: -100.012412 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -272.003090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.003090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.003090 (E_RNA) where: Base-Base interactions energy: -170.807 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.526 local terms energy: -100.669782 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -127.064699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.064699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.064699 (E_RNA) where: Base-Base interactions energy: -44.543 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.311 local terms energy: -82.210830 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -123.051540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.051540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.051540 (E_RNA) where: Base-Base interactions energy: -48.519 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.328 local terms energy: -74.204537 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019027 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -26.328 Base-Backbone interact. energy: 0.177 local terms energy: -77.164108 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: 0.916 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -388.728056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728056 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -109.763 Base-Backbone interact. energy: 0.750 local terms energy: -131.663200 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -341.949691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.949691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.949691 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.064 local terms energy: -129.360781 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -351.355663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.355663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.355663 (E_RNA) where: Base-Base interactions energy: -218.298 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.513 local terms energy: -132.544783 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -306.301549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.301549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.301549 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.179 local terms energy: -119.624460 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -311.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.243511 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.178 local terms energy: -126.448941 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -31.426 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -272.953363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.953363 (E_RNA) where: Base-Base interactions energy: -160.859 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.042 local terms energy: -112.052386 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -11.909 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -283.899694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.899694 (E_RNA) where: Base-Base interactions energy: -175.160 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.390 local terms energy: -108.350478 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -26.070 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -120.107272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.107272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.107272 (E_RNA) where: Base-Base interactions energy: -36.569 where: short stacking energy: -36.569 Base-Backbone interact. energy: -0.396 local terms energy: -83.142790 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -15.030 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -126.019354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.019354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.019354 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -35.304 Base-Backbone interact. energy: 1.060 local terms energy: -79.102344 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -123.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.621654 (E_RNA) where: Base-Base interactions energy: -49.193 where: short stacking energy: -31.056 Base-Backbone interact. energy: 0.469 local terms energy: -74.898319 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -387.345134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.345134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345134 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.944 local terms energy: -133.963515 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.861 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -349.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.402537 (E_RNA) where: Base-Base interactions energy: -216.068 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.235 local terms energy: -133.099688 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.902 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -332.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.694306 (E_RNA) where: Base-Base interactions energy: -200.805 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.062 local terms energy: -131.828089 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.161 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -324.652152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.652152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.652152 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -84.214 Base-Backbone interact. energy: 2.079 local terms energy: -121.790493 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -22.522 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: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -318.071520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.071520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.071520 (E_RNA) where: Base-Base interactions energy: -198.256 where: short stacking energy: -94.284 Base-Backbone interact. energy: 0.080 local terms energy: -119.895547 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -294.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.995411 (E_RNA) where: Base-Base interactions energy: -184.542 where: short stacking energy: -72.963 Base-Backbone interact. energy: 0.658 local terms energy: -111.111758 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -287.553117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.553117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.553117 (E_RNA) where: Base-Base interactions energy: -182.631 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.159 local terms energy: -104.763139 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -15.792 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -119.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.104359 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -28.703 Base-Backbone interact. energy: 1.415 local terms energy: -87.343423 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -124.815543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815543 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.239 local terms energy: -95.451591 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -113.172866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.172866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.172866 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -27.498 Base-Backbone interact. energy: 0.037 local terms energy: -75.693563 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: 0.311 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -352.090753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.090753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.090753 (E_RNA) where: Base-Base interactions energy: -218.699 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.127 local terms energy: -133.263885 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -27.354 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -381.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.222347 (E_RNA) where: Base-Base interactions energy: -256.924 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.897 local terms energy: -123.401315 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -31.163 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -332.042368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042368 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -87.691 Base-Backbone interact. energy: 1.136 local terms energy: -112.900590 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -24.337 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -322.312877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.312877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312877 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.095 local terms energy: -123.500807 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -20.754 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -293.763819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.763819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763819 (E_RNA) where: Base-Base interactions energy: -176.797 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.704 local terms energy: -116.262989 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -27.603 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -290.181595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.181595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181595 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.262 local terms energy: -114.305137 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -278.875952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.875952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.875952 (E_RNA) where: Base-Base interactions energy: -172.824 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.409 local terms energy: -105.643399 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -126.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.888881 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.351 local terms energy: -68.420263 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: 5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -123.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.005623 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.234 local terms energy: -86.647578 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -1.273 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -113.602218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.602218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.602218 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -20.620 Base-Backbone interact. energy: 0.151 local terms energy: -71.504005 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.836 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -384.887960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.887960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.887960 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.380 local terms energy: -127.686465 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -394.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282960 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -111.079 Base-Backbone interact. energy: -1.294 local terms energy: -134.417559 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -343.259123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.259123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.259123 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.263 local terms energy: -118.372911 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -339.280423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.280423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.280423 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.574 local terms energy: -119.716344 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.097 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -304.098053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.098053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098053 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.456 local terms energy: -121.029904 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -292.365145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365145 (E_RNA) where: Base-Base interactions energy: -181.098 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.465 local terms energy: -110.802396 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -24.845 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -286.192411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.192411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192411 (E_RNA) where: Base-Base interactions energy: -175.563 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.317 local terms energy: -110.312445 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -139.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.233156 (E_RNA) where: Base-Base interactions energy: -40.033 where: short stacking energy: -37.794 Base-Backbone interact. energy: 0.202 local terms energy: -99.402792 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.127 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -131.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.957923 (E_RNA) where: Base-Base interactions energy: -55.030 where: short stacking energy: -34.378 Base-Backbone interact. energy: -3.526 local terms energy: -73.402316 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -9.839 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -114.465977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465977 (E_RNA) where: Base-Base interactions energy: -28.058 where: short stacking energy: -26.684 Base-Backbone interact. energy: -1.523 local terms energy: -84.884508 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -391.059438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.059438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.059438 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -103.466 Base-Backbone interact. energy: 0.121 local terms energy: -137.034235 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.643 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -390.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.366893 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -112.523 Base-Backbone interact. energy: 0.310 local terms energy: -133.432124 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -37.551 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -360.050729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.050729 (E_RNA) where: Base-Base interactions energy: -233.762 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.823 local terms energy: -125.465462 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -313.014450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.014450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014450 (E_RNA) where: Base-Base interactions energy: -191.014 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.117 local terms energy: -121.883181 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -31.890 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -297.601456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.601456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.601456 (E_RNA) where: Base-Base interactions energy: -185.069 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.174 local terms energy: -112.359315 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -17.064 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -296.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.358035 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.640 local terms energy: -106.949857 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -278.151880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.151880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.151880 (E_RNA) where: Base-Base interactions energy: -174.788 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.090 local terms energy: -103.273823 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -147.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.851324 (E_RNA) where: Base-Base interactions energy: -53.375 where: short stacking energy: -50.254 Base-Backbone interact. energy: -0.855 local terms energy: -93.620396 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -7.801 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -131.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910408 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -31.292 Base-Backbone interact. energy: 1.657 local terms energy: -77.969331 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.386788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386788 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.724 local terms energy: -80.075219 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: 4.629 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -398.185937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.185937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.185937 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.025 local terms energy: -145.567708 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.869 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -384.288307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288307 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.531 local terms energy: -134.023131 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -348.017083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017083 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.169 local terms energy: -128.747258 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -314.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.327993 (E_RNA) where: Base-Base interactions energy: -199.209 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.366 local terms energy: -114.753406 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.891 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: 425 Temperature: 1.100000 Total energy: -303.786147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.786147 (E_RNA) where: Base-Base interactions energy: -179.477 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.007 local terms energy: -124.302152 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -292.091220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.091220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091220 (E_RNA) where: Base-Base interactions energy: -179.245 where: short stacking energy: -74.956 Base-Backbone interact. energy: 0.571 local terms energy: -113.417479 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -274.023537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.023537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.023537 (E_RNA) where: Base-Base interactions energy: -167.532 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.382 local terms energy: -106.110103 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -128.237373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.237373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.237373 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.443 local terms energy: -89.455071 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -111.646463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.646463 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -16.077 Base-Backbone interact. energy: -1.010 local terms energy: -70.677854 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: 3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -107.195130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.195130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.195130 (E_RNA) where: Base-Base interactions energy: -24.137 where: short stacking energy: -15.922 Base-Backbone interact. energy: -0.240 local terms energy: -82.817398 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -395.164907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164907 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.147 local terms energy: -143.556790 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.185 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -387.812291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.812291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812291 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.177 local terms energy: -136.730410 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -14.923 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -354.522608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.522608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.522608 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.533 local terms energy: -126.869014 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -31.105 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -307.248248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.248248 (E_RNA) where: Base-Base interactions energy: -195.072 where: short stacking energy: -91.078 Base-Backbone interact. energy: -0.545 local terms energy: -111.631566 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -298.160495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160495 (E_RNA) where: Base-Base interactions energy: -183.180 where: short stacking energy: -83.600 Base-Backbone interact. energy: 0.493 local terms energy: -115.473847 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -25.406 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -300.463411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.463411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.463411 (E_RNA) where: Base-Base interactions energy: -183.652 where: short stacking energy: -82.972 Base-Backbone interact. energy: -1.017 local terms energy: -115.794490 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.018 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -259.099668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.099668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.099668 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.204 local terms energy: -100.839068 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -19.225 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: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -141.304113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.304113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.304113 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -42.214 Base-Backbone interact. energy: -0.261 local terms energy: -96.243354 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -129.507597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.507597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.507597 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -23.384 Base-Backbone interact. energy: 0.475 local terms energy: -71.244578 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -111.587434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.587434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.587434 (E_RNA) where: Base-Base interactions energy: -34.599 where: short stacking energy: -24.227 Base-Backbone interact. energy: -0.594 local terms energy: -76.395161 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 8.916 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -377.157214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.157214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.157214 (E_RNA) where: Base-Base interactions energy: -239.442 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.687 local terms energy: -137.028084 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -380.069977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069977 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -100.779 Base-Backbone interact. energy: 0.389 local terms energy: -134.882933 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -35.171 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -320.711687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711687 (E_RNA) where: Base-Base interactions energy: -208.129 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.207 local terms energy: -112.376073 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -25.857 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -310.213768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.213768 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.098 local terms energy: -128.162193 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -305.468875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.468875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.468875 (E_RNA) where: Base-Base interactions energy: -186.335 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.520 local terms energy: -118.613988 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -23.277 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -293.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375712 (E_RNA) where: Base-Base interactions energy: -181.126 where: short stacking energy: -80.969 Base-Backbone interact. energy: 0.338 local terms energy: -112.587747 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -272.982853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.982853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.982853 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -64.683 Base-Backbone interact. energy: -1.090 local terms energy: -106.091409 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -140.193024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.193024 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -33.276 Base-Backbone interact. energy: 2.120 local terms energy: -84.248082 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -116.087905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.087905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.087905 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -27.544 Base-Backbone interact. energy: 0.625 local terms energy: -72.676884 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -115.725694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.725694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.725694 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.521 local terms energy: -66.680817 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -388.291980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.291980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291980 (E_RNA) where: Base-Base interactions energy: -255.512 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.171 local terms energy: -132.609567 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -372.941792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.941792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941792 (E_RNA) where: Base-Base interactions energy: -234.539 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.638 local terms energy: -137.764062 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.089 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -330.735150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735150 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -99.896 Base-Backbone interact. energy: 0.083 local terms energy: -110.834871 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -326.393757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.393757 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.069 local terms energy: -136.578855 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.417 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -306.063403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.063403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063403 (E_RNA) where: Base-Base interactions energy: -179.558 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.670 local terms energy: -125.835360 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -299.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.020368 (E_RNA) where: Base-Base interactions energy: -186.274 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.241 local terms energy: -112.505885 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.005 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -213.545153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.545153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.545153 (E_RNA) where: Base-Base interactions energy: -120.544 where: short stacking energy: -50.892 Base-Backbone interact. energy: 2.160 local terms energy: -95.160718 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -138.184551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.184551 (E_RNA) where: Base-Base interactions energy: -49.367 where: short stacking energy: -27.963 Base-Backbone interact. energy: 1.131 local terms energy: -89.948749 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -136.129307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.129307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129307 (E_RNA) where: Base-Base interactions energy: -44.039 where: short stacking energy: -29.322 Base-Backbone interact. energy: -0.492 local terms energy: -91.598704 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.833 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -109.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305415 (E_RNA) where: Base-Base interactions energy: -18.671 where: short stacking energy: -18.599 Base-Backbone interact. energy: -0.347 local terms energy: -90.287864 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -380.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.151625 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -91.192 Base-Backbone interact. energy: -0.172 local terms energy: -144.905914 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -32.509 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -386.617516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617516 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -101.803 Base-Backbone interact. energy: -0.625 local terms energy: -144.710080 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -35.380 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -315.836740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836740 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.209 local terms energy: -127.417730 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -308.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.591091 (E_RNA) where: Base-Base interactions energy: -184.116 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.175 local terms energy: -124.300791 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -23.749 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -301.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.511530 (E_RNA) where: Base-Base interactions energy: -185.482 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.316 local terms energy: -115.714055 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -304.526414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.526414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.526414 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.206 local terms energy: -106.196600 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -218.199976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.199976 (E_RNA) where: Base-Base interactions energy: -123.410 where: short stacking energy: -58.184 Base-Backbone interact. energy: -1.600 local terms energy: -93.189948 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.004 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -119.734406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.734406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.734406 (E_RNA) where: Base-Base interactions energy: -50.913 where: short stacking energy: -37.150 Base-Backbone interact. energy: 3.396 local terms energy: -72.216565 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: 5.445 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -116.677165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677165 (E_RNA) where: Base-Base interactions energy: -43.487 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.815 local terms energy: -72.375483 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -122.292787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.292787 (E_RNA) where: Base-Base interactions energy: -39.318 where: short stacking energy: -33.655 Base-Backbone interact. energy: -1.879 local terms energy: -81.095442 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -0.671 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -386.230568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230568 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.018 local terms energy: -138.821918 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -34.590 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: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -371.169946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169946 (E_RNA) where: Base-Base interactions energy: -236.534 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.206 local terms energy: -134.430410 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.362 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -336.855208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.855208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855208 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.179 local terms energy: -127.662931 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -31.618 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -312.090532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.090532 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.186 local terms energy: -125.609406 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -343.479679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.479679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.479679 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.515 local terms energy: -128.599193 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.531 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: 430 Temperature: 1.150000 Total energy: -293.892864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892864 (E_RNA) where: Base-Base interactions energy: -169.188 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.615 local terms energy: -124.089662 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -217.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.152085 (E_RNA) where: Base-Base interactions energy: -114.177 where: short stacking energy: -58.863 Base-Backbone interact. energy: 0.263 local terms energy: -103.237235 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -14.353 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -118.673451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.673451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.673451 (E_RNA) where: Base-Base interactions energy: -41.366 where: short stacking energy: -31.347 Base-Backbone interact. energy: -0.310 local terms energy: -76.996747 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -130.154501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.154501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.154501 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.634 local terms energy: -85.147947 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -122.171834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.171834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.171834 (E_RNA) where: Base-Base interactions energy: -49.325 where: short stacking energy: -30.301 Base-Backbone interact. energy: 0.907 local terms energy: -73.753851 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -392.817690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.817690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.817690 (E_RNA) where: Base-Base interactions energy: -257.075 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.353 local terms energy: -135.389464 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -380.296124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.296124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.296124 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.061 local terms energy: -138.771667 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -318.837970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.837970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.837970 (E_RNA) where: Base-Base interactions energy: -202.094 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.704 local terms energy: -116.039657 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -364.026424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.026424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026424 (E_RNA) where: Base-Base interactions energy: -244.794 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.342 local terms energy: -118.891202 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -314.225295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.225295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.225295 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.146 local terms energy: -110.813348 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -31.436 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -309.154448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.154448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154448 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.280 local terms energy: -112.984170 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -26.427 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: 431 Temperature: 1.200000 Total energy: -262.681463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.681463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.681463 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -68.969 Base-Backbone interact. energy: 0.035 local terms energy: -101.018560 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -125.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.160115 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -28.162 Base-Backbone interact. energy: 0.181 local terms energy: -86.117484 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -125.840004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.840004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.840004 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.241 local terms energy: -82.070895 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -1.581 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -111.287113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287113 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.594 local terms energy: -71.139227 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.572 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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -396.083915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.083915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.083915 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.809 local terms energy: -129.054581 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -381.318738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.318738 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -115.386 Base-Backbone interact. energy: 0.604 local terms energy: -128.574943 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -379.090396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.090396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.090396 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.620 local terms energy: -122.000130 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -309.158859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.158859 (E_RNA) where: Base-Base interactions energy: -184.809 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.108 local terms energy: -124.241729 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -304.528166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.528166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.528166 (E_RNA) where: Base-Base interactions energy: -190.412 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.015 local terms energy: -114.100849 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -305.362075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.362075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.362075 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -85.134 Base-Backbone interact. energy: 0.757 local terms energy: -123.258811 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -22.138 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -278.621740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.621740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.621740 (E_RNA) where: Base-Base interactions energy: -174.730 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.173 local terms energy: -103.719211 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -123.568822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.568822 (E_RNA) where: Base-Base interactions energy: -35.770 where: short stacking energy: -19.781 Base-Backbone interact. energy: 0.481 local terms energy: -88.279230 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -116.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.036665 (E_RNA) where: Base-Base interactions energy: -49.218 where: short stacking energy: -24.978 Base-Backbone interact. energy: 0.269 local terms energy: -67.088280 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: 9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -109.259194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.259194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259194 (E_RNA) where: Base-Base interactions energy: -32.965 where: short stacking energy: -24.771 Base-Backbone interact. energy: -0.317 local terms energy: -75.977044 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 0.862 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -394.698807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.698807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.698807 (E_RNA) where: Base-Base interactions energy: -257.503 where: short stacking energy: -105.129 Base-Backbone interact. energy: 0.797 local terms energy: -137.992601 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -370.585014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.585014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585014 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.075 local terms energy: -114.754899 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -28.418 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: 433 Temperature: 1.000000 Total energy: -364.382670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.382670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382670 (E_RNA) where: Base-Base interactions energy: -226.609 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.153 local terms energy: -137.620839 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.733 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -310.380741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.380741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.380741 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.146 local terms energy: -111.057169 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -300.835009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.835009 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.127 local terms energy: -110.418889 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -27.629 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -276.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.495643 (E_RNA) where: Base-Base interactions energy: -160.077 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.231 local terms energy: -116.187059 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -277.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.928195 (E_RNA) where: Base-Base interactions energy: -179.735 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.466 local terms energy: -97.727277 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.042 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -121.472911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472911 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -22.220 Base-Backbone interact. energy: -0.603 local terms energy: -82.156684 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -130.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.903305 (E_RNA) where: Base-Base interactions energy: -40.891 where: short stacking energy: -28.854 Base-Backbone interact. energy: -1.212 local terms energy: -88.800445 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: 4.735 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -114.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.296957 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.886 local terms energy: -68.916051 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -8.225 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -395.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.399499 (E_RNA) where: Base-Base interactions energy: -273.204 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.789 local terms energy: -121.406988 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -365.106168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.106168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.106168 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.829 local terms energy: -111.155280 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -370.890099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.890099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.890099 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.136 local terms energy: -124.540011 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.338 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -300.900659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.900659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.900659 (E_RNA) where: Base-Base interactions energy: -186.580 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.181 local terms energy: -114.139585 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -25.158 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: 434 Temperature: 1.100000 Total energy: -301.155089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.155089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155089 (E_RNA) where: Base-Base interactions energy: -194.379 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.282 local terms energy: -106.493499 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -279.028673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.028673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.028673 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.550 local terms energy: -108.590885 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -292.564136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.564136 (E_RNA) where: Base-Base interactions energy: -181.340 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.477 local terms energy: -110.747421 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -23.902 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -148.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.952005 (E_RNA) where: Base-Base interactions energy: -67.829 where: short stacking energy: -41.395 Base-Backbone interact. energy: 0.995 local terms energy: -82.117063 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -10.215 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -110.991069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.991069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.991069 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -27.506 Base-Backbone interact. energy: 1.204 local terms energy: -73.538465 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: 2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -118.732928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.732928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.732928 (E_RNA) where: Base-Base interactions energy: -33.898 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.364 local terms energy: -84.470957 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -392.609987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609987 (E_RNA) where: Base-Base interactions energy: -255.587 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.494 local terms energy: -136.528423 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -381.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.095722 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.311 local terms energy: -135.607895 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -377.902692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.902692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.902692 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.486 local terms energy: -128.294231 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -32.914 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -303.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809087 (E_RNA) where: Base-Base interactions energy: -182.900 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.416 local terms energy: -120.493542 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.694 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -305.422451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.422451 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -78.229 Base-Backbone interact. energy: 1.423 local terms energy: -125.735691 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -27.005 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -290.570468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.570468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.570468 (E_RNA) where: Base-Base interactions energy: -171.708 where: short stacking energy: -81.175 Base-Backbone interact. energy: 0.147 local terms energy: -119.009535 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -19.225 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -276.909945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.909945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.909945 (E_RNA) where: Base-Base interactions energy: -174.855 where: short stacking energy: -77.860 Base-Backbone interact. energy: -0.290 local terms energy: -101.764293 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -137.082637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082637 (E_RNA) where: Base-Base interactions energy: -56.163 where: short stacking energy: -34.187 Base-Backbone interact. energy: 0.058 local terms energy: -80.978245 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -17.775 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -115.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.981263 (E_RNA) where: Base-Base interactions energy: -29.837 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.384 local terms energy: -85.760981 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -116.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.174309 (E_RNA) where: Base-Base interactions energy: -39.899 where: short stacking energy: -27.761 Base-Backbone interact. energy: 1.029 local terms energy: -77.304701 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323281 (E_RNA) where: Base-Base interactions energy: -250.869 where: short stacking energy: -107.755 Base-Backbone interact. energy: -0.141 local terms energy: -142.312960 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -379.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.600131 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.218 local terms energy: -127.735776 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -365.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.313257 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.213 local terms energy: -123.669998 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -310.367811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.367811 (E_RNA) where: Base-Base interactions energy: -188.448 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.407 local terms energy: -121.512918 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -25.700 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -310.736200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.736200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.736200 (E_RNA) where: Base-Base interactions energy: -186.630 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.223 local terms energy: -123.883093 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -26.586 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -284.972208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.972208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972208 (E_RNA) where: Base-Base interactions energy: -175.673 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.053 local terms energy: -109.246562 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -264.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.558753 (E_RNA) where: Base-Base interactions energy: -162.206 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.813 local terms energy: -101.539227 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -16.115 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -126.208744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208744 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -31.448 Base-Backbone interact. energy: 0.709 local terms energy: -84.036734 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -121.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031166 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -35.339 Base-Backbone interact. energy: -0.001 local terms energy: -73.271987 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -106.052633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.052633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.052633 (E_RNA) where: Base-Base interactions energy: -26.864 where: short stacking energy: -25.980 Base-Backbone interact. energy: -0.173 local terms energy: -79.015626 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -397.472014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.472014 (E_RNA) where: Base-Base interactions energy: -258.148 where: short stacking energy: -117.848 Base-Backbone interact. energy: -1.197 local terms energy: -138.126800 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -382.875143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.875143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.875143 (E_RNA) where: Base-Base interactions energy: -246.859 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.091 local terms energy: -135.925113 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -33.486 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: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -344.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.800339 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -92.472 Base-Backbone interact. energy: -0.345 local terms energy: -119.149479 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -312.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.589293 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -87.713 Base-Backbone interact. energy: 0.446 local terms energy: -123.562080 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -31.670 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -296.528590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528590 (E_RNA) where: Base-Base interactions energy: -180.687 where: short stacking energy: -82.908 Base-Backbone interact. energy: 1.041 local terms energy: -116.882628 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -284.301106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301106 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -78.575 Base-Backbone interact. energy: 0.648 local terms energy: -115.778709 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -21.745 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: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -292.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.472384 (E_RNA) where: Base-Base interactions energy: -183.080 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.908 local terms energy: -108.483746 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -132.697990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.697990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.697990 (E_RNA) where: Base-Base interactions energy: -48.203 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.121 local terms energy: -84.374366 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -116.624693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.624693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.624693 (E_RNA) where: Base-Base interactions energy: -46.121 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.302 local terms energy: -70.201100 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: 0.984 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -106.762680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762680 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -24.730 Base-Backbone interact. energy: 0.055 local terms energy: -67.885607 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -375.140372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140372 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.206 local terms energy: -130.942754 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -33.160 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -387.534984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.534984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.534984 (E_RNA) where: Base-Base interactions energy: -254.977 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.371 local terms energy: -132.187104 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -37.718 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: 438 Temperature: 1.000000 Total energy: -351.978950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.978950 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -97.757 Base-Backbone interact. energy: 1.535 local terms energy: -125.422334 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -323.326042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326042 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.034 local terms energy: -116.318220 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -29.582 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -306.196398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.196398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.196398 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.498 local terms energy: -118.735949 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -29.856 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -287.789557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.789557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.789557 (E_RNA) where: Base-Base interactions energy: -180.336 where: short stacking energy: -87.489 Base-Backbone interact. energy: 1.259 local terms energy: -108.712071 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -11.573 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -286.482947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482947 (E_RNA) where: Base-Base interactions energy: -174.352 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.245 local terms energy: -111.885361 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.068 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -132.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398977 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.488 local terms energy: -83.532287 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -118.230518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230518 (E_RNA) where: Base-Base interactions energy: -36.350 where: short stacking energy: -26.221 Base-Backbone interact. energy: -0.009 local terms energy: -81.871191 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -116.340979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.340979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.340979 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -20.221 Base-Backbone interact. energy: 2.748 local terms energy: -83.168989 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: 1.788 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -394.437613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.437613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.437613 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -95.212 Base-Backbone interact. energy: -1.799 local terms energy: -138.492907 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -32.749 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -357.633564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.633564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.633564 (E_RNA) where: Base-Base interactions energy: -229.277 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.154 local terms energy: -128.202265 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -374.600076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.600076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.600076 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.747 local terms energy: -120.423397 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.368 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -314.659778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.659778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659778 (E_RNA) where: Base-Base interactions energy: -196.593 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.094 local terms energy: -117.972627 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -287.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.433323 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.159 local terms energy: -107.433926 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -302.602939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.602939 (E_RNA) where: Base-Base interactions energy: -191.851 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.087 local terms energy: -110.665506 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -32.067 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -278.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.600542 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -73.047 Base-Backbone interact. energy: 0.724 local terms energy: -109.843137 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -131.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286395 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -47.212 Base-Backbone interact. energy: 0.281 local terms energy: -84.691302 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -2.099 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -132.801110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.801110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.801110 (E_RNA) where: Base-Base interactions energy: -44.480 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.454 local terms energy: -87.867705 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -110.382433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.382433 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -20.899 Base-Backbone interact. energy: 0.272 local terms energy: -77.354820 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.233 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -387.358948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.358948 (E_RNA) where: Base-Base interactions energy: -249.402 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.405 local terms energy: -137.551914 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -349.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.562243 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.115 local terms energy: -117.124302 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -372.738236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.738236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738236 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.003 local terms energy: -124.843056 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -10.453 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -297.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.881353 (E_RNA) where: Base-Base interactions energy: -180.977 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.304 local terms energy: -116.600878 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -303.230998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.230998 (E_RNA) where: Base-Base interactions energy: -188.996 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.079 local terms energy: -114.155939 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -294.301426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.301426 (E_RNA) where: Base-Base interactions energy: -180.859 where: short stacking energy: -82.779 Base-Backbone interact. energy: -0.296 local terms energy: -113.146583 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -295.910364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910364 (E_RNA) where: Base-Base interactions energy: -181.827 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.551 local terms energy: -113.531932 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -133.319017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.319017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.319017 (E_RNA) where: Base-Base interactions energy: -52.439 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.456 local terms energy: -80.423989 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -115.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.066582 (E_RNA) where: Base-Base interactions energy: -31.815 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.311 local terms energy: -82.940516 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -113.519817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519817 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -27.591 Base-Backbone interact. energy: 1.085 local terms energy: -65.063267 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: 10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -381.675643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.675643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675643 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.680 local terms energy: -128.697335 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -383.386419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.386419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386419 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -108.680 Base-Backbone interact. energy: 1.423 local terms energy: -138.849840 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.529 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -348.692150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.692150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.692150 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.133 local terms energy: -129.580334 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -296.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649691 (E_RNA) where: Base-Base interactions energy: -177.099 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.313 local terms energy: -119.237808 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -21.367 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -299.677720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.677720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.677720 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.444 local terms energy: -105.169247 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -15.931 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -288.542530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542530 (E_RNA) where: Base-Base interactions energy: -192.423 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.296 local terms energy: -95.823735 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -23.197 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -286.260973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260973 (E_RNA) where: Base-Base interactions energy: -173.812 where: short stacking energy: -74.047 Base-Backbone interact. energy: 0.063 local terms energy: -112.512161 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -125.216128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216128 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -22.723 Base-Backbone interact. energy: -0.468 local terms energy: -84.056666 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.619 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -111.918349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.918349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.918349 (E_RNA) where: Base-Base interactions energy: -24.106 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.085 local terms energy: -87.727032 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -123.086660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.086660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.086660 (E_RNA) where: Base-Base interactions energy: -51.353 where: short stacking energy: -25.162 Base-Backbone interact. energy: -0.371 local terms energy: -71.362442 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -391.656021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.656021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656021 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -117.443 Base-Backbone interact. energy: 0.939 local terms energy: -138.558884 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -35.476 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -375.249345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.249345 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -95.910 Base-Backbone interact. energy: -1.307 local terms energy: -124.715751 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -339.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627339 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.393 local terms energy: -123.210051 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -25.230 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -318.734097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.734097 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.087 local terms energy: -132.567652 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -296.632172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.632172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.632172 (E_RNA) where: Base-Base interactions energy: -186.214 where: short stacking energy: -88.871 Base-Backbone interact. energy: -1.197 local terms energy: -109.221374 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -289.657182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.657182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.657182 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -73.721 Base-Backbone interact. energy: -1.425 local terms energy: -110.100026 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -22.849 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -282.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122005 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.265 local terms energy: -104.299169 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -126.421327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.421327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.421327 (E_RNA) where: Base-Base interactions energy: -46.754 where: short stacking energy: -38.413 Base-Backbone interact. energy: -0.304 local terms energy: -79.363504 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -119.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.112895 (E_RNA) where: Base-Base interactions energy: -36.068 where: short stacking energy: -34.767 Base-Backbone interact. energy: 0.086 local terms energy: -83.131028 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -5.362 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -116.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.053637 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -26.278 Base-Backbone interact. energy: -1.052 local terms energy: -80.881071 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: 7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -389.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472011 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -105.349 Base-Backbone interact. energy: -1.358 local terms energy: -128.897751 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -32.552 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -378.749067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.749067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.749067 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -103.594 Base-Backbone interact. energy: 0.072 local terms energy: -134.900273 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -343.819174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.819174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819174 (E_RNA) where: Base-Base interactions energy: -219.090 where: short stacking energy: -101.533 Base-Backbone interact. energy: -1.281 local terms energy: -123.447652 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -314.381503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381503 (E_RNA) where: Base-Base interactions energy: -189.755 where: short stacking energy: -86.407 Base-Backbone interact. energy: -0.015 local terms energy: -124.611750 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -23.508 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -304.141719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.141719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141719 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.136 local terms energy: -118.188325 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -293.362575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.362575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.362575 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.261 local terms energy: -118.556091 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -277.912283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.912283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.912283 (E_RNA) where: Base-Base interactions energy: -174.900 where: short stacking energy: -79.738 Base-Backbone interact. energy: 0.329 local terms energy: -103.341385 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -134.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.140256 (E_RNA) where: Base-Base interactions energy: -43.857 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.336 local terms energy: -89.946786 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -128.831034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831034 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.288 local terms energy: -81.437068 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -114.217353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.217353 (E_RNA) where: Base-Base interactions energy: -32.234 where: short stacking energy: -26.037 Base-Backbone interact. energy: 0.268 local terms energy: -82.251160 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -385.993668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.993668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993668 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.057 local terms energy: -131.368910 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -375.641752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.641752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641752 (E_RNA) where: Base-Base interactions energy: -247.582 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.523 local terms energy: -127.537502 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -323.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.255460 (E_RNA) where: Base-Base interactions energy: -196.426 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.109 local terms energy: -126.720581 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -314.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.875205 (E_RNA) where: Base-Base interactions energy: -200.008 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.037 local terms energy: -114.830087 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -317.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.238566 (E_RNA) where: Base-Base interactions energy: -189.371 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.339 local terms energy: -127.528490 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -281.020012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.020012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.020012 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -67.800 Base-Backbone interact. energy: 1.451 local terms energy: -117.551787 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -297.096190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.096190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.096190 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -93.663 Base-Backbone interact. energy: -0.104 local terms energy: -94.270411 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -128.537759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.537759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.537759 (E_RNA) where: Base-Base interactions energy: -50.646 where: short stacking energy: -37.775 Base-Backbone interact. energy: -2.523 local terms energy: -75.368946 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -117.300306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.300306 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.096 local terms energy: -88.071188 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -3.002 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -111.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.335132 (E_RNA) where: Base-Base interactions energy: -32.136 where: short stacking energy: -19.105 Base-Backbone interact. energy: -0.466 local terms energy: -78.733050 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -382.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024021 (E_RNA) where: Base-Base interactions energy: -250.084 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.059 local terms energy: -131.881164 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -370.172778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.172778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172778 (E_RNA) where: Base-Base interactions energy: -244.319 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.223 local terms energy: -125.630247 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -323.625812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625812 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.193 local terms energy: -128.366304 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -27.797 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -310.200125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.200125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.200125 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.135 local terms energy: -116.817211 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -311.761018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.761018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.761018 (E_RNA) where: Base-Base interactions energy: -191.715 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.254 local terms energy: -119.792443 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -23.992 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -289.170206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.170206 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.503 local terms energy: -119.894919 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -284.241435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.241435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241435 (E_RNA) where: Base-Base interactions energy: -171.668 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.333 local terms energy: -112.240252 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -24.015 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: 445 Temperature: 1.250000 Total energy: -142.876995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.876995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.876995 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.149 local terms energy: -89.609501 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -5.926 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -144.837228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.837228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.837228 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -22.051 Base-Backbone interact. energy: -0.624 local terms energy: -88.246214 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.817549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.817549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.817549 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.225 local terms energy: -79.594730 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: 2.562 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -383.748106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.748106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748106 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.042 local terms energy: -135.575321 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.605 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -380.892944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.892944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892944 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -105.965 Base-Backbone interact. energy: 1.189 local terms energy: -135.274319 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -345.359446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359446 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -98.602 Base-Backbone interact. energy: 1.064 local terms energy: -130.346414 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -344.631076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631076 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.080 local terms energy: -111.823688 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -292.127344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.127344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.127344 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.234 local terms energy: -104.668686 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -21.581 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: 446 Temperature: 1.150000 Total energy: -309.915901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.915901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.915901 (E_RNA) where: Base-Base interactions energy: -200.092 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.196 local terms energy: -109.627979 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -23.651 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -298.511980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.511980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.511980 (E_RNA) where: Base-Base interactions energy: -180.885 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.016 local terms energy: -117.610206 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.671 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -150.023379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.023379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.023379 (E_RNA) where: Base-Base interactions energy: -64.238 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.445 local terms energy: -85.340135 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -119.551119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.551119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.551119 (E_RNA) where: Base-Base interactions energy: -29.214 where: short stacking energy: -29.142 Base-Backbone interact. energy: 0.839 local terms energy: -91.176145 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -103.989376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.989376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.989376 (E_RNA) where: Base-Base interactions energy: -20.160 where: short stacking energy: -17.250 Base-Backbone interact. energy: 1.007 local terms energy: -84.835813 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -386.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.273925 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.430 local terms energy: -128.109467 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -377.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563717 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -103.123 Base-Backbone interact. energy: 0.043 local terms energy: -130.813565 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -336.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.728578 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.112 local terms energy: -118.219876 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -345.491259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.491259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.491259 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.402 local terms energy: -123.559805 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -294.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435286 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.221 local terms energy: -112.304082 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.581 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: 447 Temperature: 1.150000 Total energy: -292.738135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738135 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.406 local terms energy: -112.360493 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -276.012698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.012698 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.168 local terms energy: -106.994717 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -168.028084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.028084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.028084 (E_RNA) where: Base-Base interactions energy: -92.126 where: short stacking energy: -46.702 Base-Backbone interact. energy: 0.496 local terms energy: -76.397774 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -1.489 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -120.253213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.253213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.253213 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -34.095 Base-Backbone interact. energy: -1.228 local terms energy: -76.329913 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -123.322947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.322947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.322947 (E_RNA) where: Base-Base interactions energy: -50.830 where: short stacking energy: -18.217 Base-Backbone interact. energy: 1.157 local terms energy: -73.649859 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: 4.788 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -393.517749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.517749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517749 (E_RNA) where: Base-Base interactions energy: -256.219 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.373 local terms energy: -136.925525 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -388.475929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.475929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475929 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -104.289 Base-Backbone interact. energy: -1.573 local terms energy: -140.564503 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.031 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -351.766618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.766618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.766618 (E_RNA) where: Base-Base interactions energy: -225.958 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.075 local terms energy: -125.734134 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -306.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.540908 (E_RNA) where: Base-Base interactions energy: -195.115 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.221 local terms energy: -111.205390 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -299.254575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.254575 (E_RNA) where: Base-Base interactions energy: -184.485 where: short stacking energy: -79.054 Base-Backbone interact. energy: 0.265 local terms energy: -115.034475 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -286.261869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.261869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261869 (E_RNA) where: Base-Base interactions energy: -177.155 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.129 local terms energy: -108.976957 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -272.466768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466768 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -72.836 Base-Backbone interact. energy: -0.257 local terms energy: -107.457714 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -142.530496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.530496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.530496 (E_RNA) where: Base-Base interactions energy: -71.782 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.612 local terms energy: -70.136525 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -119.646731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.646731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.646731 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -24.632 Base-Backbone interact. energy: 0.221 local terms energy: -70.972693 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 3.761 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.567331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567331 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -27.988 Base-Backbone interact. energy: 0.851 local terms energy: -77.142972 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -387.626012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.626012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.626012 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -104.796 Base-Backbone interact. energy: -1.151 local terms energy: -135.918288 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -363.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.607128 (E_RNA) where: Base-Base interactions energy: -233.616 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.129 local terms energy: -129.862932 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -356.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930914 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -96.423 Base-Backbone interact. energy: 2.524 local terms energy: -114.626584 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -28.343 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -312.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732352 (E_RNA) where: Base-Base interactions energy: -197.360 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.504 local terms energy: -114.868579 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -26.804 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -303.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.771788 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.255 local terms energy: -116.402594 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -29.089 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -296.734572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.734572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734572 (E_RNA) where: Base-Base interactions energy: -172.658 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.135 local terms energy: -123.941088 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -24.266 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -285.033657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.033657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.033657 (E_RNA) where: Base-Base interactions energy: -176.492 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.346 local terms energy: -108.195620 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -16.796 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -122.404265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.404265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.404265 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.329 local terms energy: -76.114049 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -117.839420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.839420 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.798 local terms energy: -86.169127 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -146.227628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.227628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.227628 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.527 local terms energy: -87.835850 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -10.755 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -395.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.853040 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.267 local terms energy: -131.874577 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -28.352 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -358.165187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.165187 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -95.911 Base-Backbone interact. energy: 0.171 local terms energy: -127.205700 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -27.764 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -368.495584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.495584 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.584 local terms energy: -131.134762 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -315.375530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.375530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.375530 (E_RNA) where: Base-Base interactions energy: -197.891 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.350 local terms energy: -117.133898 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -27.472 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -282.822754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.822754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.822754 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.479 local terms energy: -116.739980 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -300.065843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.065843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.065843 (E_RNA) where: Base-Base interactions energy: -183.516 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.858 local terms energy: -115.690923 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -281.437166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.437166 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.143 local terms energy: -114.821762 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -121.935316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.935316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.935316 (E_RNA) where: Base-Base interactions energy: -28.376 where: short stacking energy: -28.272 Base-Backbone interact. energy: 0.194 local terms energy: -93.753234 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -121.791098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.791098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.791098 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -42.724 Base-Backbone interact. energy: 1.058 local terms energy: -80.125090 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -110.126929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.126929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126929 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.327 local terms energy: -77.123514 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -384.007593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.007593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.007593 (E_RNA) where: Base-Base interactions energy: -250.491 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.481 local terms energy: -133.035230 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.744 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -355.539590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.539590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539590 (E_RNA) where: Base-Base interactions energy: -230.110 where: short stacking energy: -104.279 Base-Backbone interact. energy: 0.354 local terms energy: -125.783590 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -325.284283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.284283 (E_RNA) where: Base-Base interactions energy: -209.828 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.337 local terms energy: -115.118854 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -338.043882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.043882 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.330 local terms energy: -114.459023 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -287.298218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298218 (E_RNA) where: Base-Base interactions energy: -175.800 where: short stacking energy: -80.057 Base-Backbone interact. energy: 2.249 local terms energy: -113.746566 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -286.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.334294 (E_RNA) where: Base-Base interactions energy: -159.991 where: short stacking energy: -75.297 Base-Backbone interact. energy: -0.124 local terms energy: -126.218838 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -287.658364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.658364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.658364 (E_RNA) where: Base-Base interactions energy: -180.526 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.682 local terms energy: -106.450685 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -124.167803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.167803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.167803 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -31.289 Base-Backbone interact. energy: 3.120 local terms energy: -87.378551 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.557 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -111.511685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511685 (E_RNA) where: Base-Base interactions energy: -33.133 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.276 local terms energy: -78.102232 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -112.452112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.452112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.452112 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.171 local terms energy: -79.821798 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -386.985017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.985017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985017 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -103.702 Base-Backbone interact. energy: -0.292 local terms energy: -133.085597 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -361.630601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.630601 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.104 local terms energy: -131.666259 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -343.660740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.660740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660740 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -96.007 Base-Backbone interact. energy: 0.053 local terms energy: -117.363089 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -326.482407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.482407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.482407 (E_RNA) where: Base-Base interactions energy: -194.090 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.158 local terms energy: -132.234373 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -28.838 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -302.494257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.494257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.494257 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -76.952 Base-Backbone interact. energy: 0.798 local terms energy: -125.071306 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -26.122 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: 452 Temperature: 1.150000 Total energy: -298.543542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.543542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543542 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -82.999 Base-Backbone interact. energy: 0.097 local terms energy: -113.621005 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -290.635563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.635563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.635563 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.121 local terms energy: -116.815508 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -26.713 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -122.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.825346 (E_RNA) where: Base-Base interactions energy: -44.438 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.160 local terms energy: -78.227110 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -115.097678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097678 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -32.223 Base-Backbone interact. energy: -1.036 local terms energy: -76.104305 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -120.690071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.690071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.690071 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.539 local terms energy: -78.834357 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.232 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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -402.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.838712 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.121 local terms energy: -144.271182 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -37.027 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -362.517945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.517945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.517945 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.104 local terms energy: -122.710220 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -26.223 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -330.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.412849 (E_RNA) where: Base-Base interactions energy: -209.597 where: short stacking energy: -85.161 Base-Backbone interact. energy: 0.099 local terms energy: -120.915186 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -310.706814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.706814 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -84.901 Base-Backbone interact. energy: -1.360 local terms energy: -107.747559 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -313.596737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.596737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.596737 (E_RNA) where: Base-Base interactions energy: -185.618 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.594 local terms energy: -127.384120 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -29.160 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: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -305.668399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.668399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.668399 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.301 local terms energy: -120.642726 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -29.343 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -285.873444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.873444 (E_RNA) where: Base-Base interactions energy: -166.786 where: short stacking energy: -69.256 Base-Backbone interact. energy: 0.268 local terms energy: -119.355094 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -122.773735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.773735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.773735 (E_RNA) where: Base-Base interactions energy: -45.218 where: short stacking energy: -33.518 Base-Backbone interact. energy: 1.152 local terms energy: -78.707178 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -119.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.277688 (E_RNA) where: Base-Base interactions energy: -34.083 where: short stacking energy: -32.353 Base-Backbone interact. energy: -1.011 local terms energy: -84.183251 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.793 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -122.048545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.048545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.048545 (E_RNA) where: Base-Base interactions energy: -53.459 where: short stacking energy: -27.413 Base-Backbone interact. energy: 1.138 local terms energy: -69.727510 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -390.747541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747541 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -103.384 Base-Backbone interact. energy: -1.458 local terms energy: -128.880602 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.135 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -358.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.761941 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.048 local terms energy: -133.748355 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -32.303 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: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -347.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.714078 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.252 local terms energy: -124.328578 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -332.842413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842413 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -88.522 Base-Backbone interact. energy: -0.439 local terms energy: -123.413566 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -314.192043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.192043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.192043 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.032 local terms energy: -124.575073 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -303.041598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.041598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041598 (E_RNA) where: Base-Base interactions energy: -178.936 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.020 local terms energy: -124.086000 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -285.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.618415 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.100 local terms energy: -107.158690 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -21.628 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: 454 Temperature: 1.250000 Total energy: -139.420329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.420329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.420329 (E_RNA) where: Base-Base interactions energy: -45.057 where: short stacking energy: -28.997 Base-Backbone interact. energy: 1.589 local terms energy: -95.952556 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -110.781063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.781063 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -33.713 Base-Backbone interact. energy: -1.175 local terms energy: -70.425482 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 2.779 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -109.547457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.547457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.547457 (E_RNA) where: Base-Base interactions energy: -31.568 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.462 local terms energy: -77.517833 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -377.278278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.278278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.278278 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -103.206 Base-Backbone interact. energy: 0.295 local terms energy: -141.463376 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -369.727470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727470 (E_RNA) where: Base-Base interactions energy: -240.556 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.181 local terms energy: -128.990063 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -350.601850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.601850 (E_RNA) where: Base-Base interactions energy: -224.580 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.659 local terms energy: -125.362712 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -313.846888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846888 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -79.702 Base-Backbone interact. energy: 0.323 local terms energy: -111.112556 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -18.605 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -301.923057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.923057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923057 (E_RNA) where: Base-Base interactions energy: -181.006 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.465 local terms energy: -120.452211 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -296.453419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.453419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.453419 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.745 local terms energy: -109.996405 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -23.066 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -284.616152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.616152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.616152 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.242 local terms energy: -102.593140 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -130.669938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.669938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.669938 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.599 local terms energy: -81.036046 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -119.926650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926650 (E_RNA) where: Base-Base interactions energy: -30.015 where: short stacking energy: -29.131 Base-Backbone interact. energy: 1.451 local terms energy: -91.362056 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -108.838264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.838264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.838264 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -24.086 Base-Backbone interact. energy: 0.486 local terms energy: -69.943471 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: 5.351 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -375.573085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573085 (E_RNA) where: Base-Base interactions energy: -252.602 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.818 local terms energy: -122.153447 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -378.191076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.191076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.191076 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.151 local terms energy: -133.235639 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -334.713210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713210 (E_RNA) where: Base-Base interactions energy: -210.448 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.262 local terms energy: -124.003145 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -317.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.387334 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.244 local terms energy: -122.753789 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -303.125907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.125907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.125907 (E_RNA) where: Base-Base interactions energy: -197.012 where: short stacking energy: -87.393 Base-Backbone interact. energy: 0.463 local terms energy: -106.576769 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -296.619301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.619301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.619301 (E_RNA) where: Base-Base interactions energy: -189.677 where: short stacking energy: -86.757 Base-Backbone interact. energy: 0.185 local terms energy: -107.127174 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -22.416 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -295.694524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.694524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.694524 (E_RNA) where: Base-Base interactions energy: -188.438 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.315 local terms energy: -106.941588 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -134.646616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.646616 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.196 local terms energy: -93.986159 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -7.259 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -134.685913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685913 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -40.454 Base-Backbone interact. energy: 0.773 local terms energy: -77.348568 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -1.313 tors. eta vs tors. theta energy: -6.373 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -120.693741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.693741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.693741 (E_RNA) where: Base-Base interactions energy: -26.820 where: short stacking energy: -22.943 Base-Backbone interact. energy: -0.779 local terms energy: -93.094167 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -374.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.013060 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -102.555 Base-Backbone interact. energy: 1.038 local terms energy: -130.384120 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -31.803 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -359.663076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663076 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.214 local terms energy: -129.618833 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -361.054486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.054486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.054486 (E_RNA) where: Base-Base interactions energy: -230.975 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.241 local terms energy: -129.838611 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -343.096875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.096875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.096875 (E_RNA) where: Base-Base interactions energy: -208.924 where: short stacking energy: -103.406 Base-Backbone interact. energy: 0.240 local terms energy: -134.412893 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -36.800 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -307.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.522907 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.654 local terms energy: -111.047411 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -22.549 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: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -299.089220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089220 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.134 local terms energy: -113.861838 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -285.188835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.188835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.188835 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.346 local terms energy: -105.088617 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -137.680267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.680267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.680267 (E_RNA) where: Base-Base interactions energy: -50.203 where: short stacking energy: -29.762 Base-Backbone interact. energy: 1.943 local terms energy: -89.420111 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -120.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586669 (E_RNA) where: Base-Base interactions energy: -50.171 where: short stacking energy: -31.851 Base-Backbone interact. energy: -1.054 local terms energy: -69.361002 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 2.132 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -113.685080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.685080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.685080 (E_RNA) where: Base-Base interactions energy: -30.746 where: short stacking energy: -26.743 Base-Backbone interact. energy: -0.248 local terms energy: -82.690691 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -368.208134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.208134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.208134 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -102.814 Base-Backbone interact. energy: -0.059 local terms energy: -131.412644 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -360.791979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.791979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.791979 (E_RNA) where: Base-Base interactions energy: -234.980 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.589 local terms energy: -125.222952 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -26.577 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -372.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.648640 (E_RNA) where: Base-Base interactions energy: -246.866 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.087 local terms energy: -125.695668 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -325.420828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.420828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.420828 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.263 local terms energy: -112.410813 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -306.519994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.519994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.519994 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -91.769 Base-Backbone interact. energy: -1.214 local terms energy: -116.457682 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -296.204883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204883 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.297 local terms energy: -104.856913 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -23.557 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -269.911948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.911948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.911948 (E_RNA) where: Base-Base interactions energy: -161.996 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.334 local terms energy: -107.581447 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -134.776728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.776728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776728 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -44.129 Base-Backbone interact. energy: 0.238 local terms energy: -90.351102 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -118.583248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.583248 (E_RNA) where: Base-Base interactions energy: -37.223 where: short stacking energy: -29.703 Base-Backbone interact. energy: -1.146 local terms energy: -80.214073 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: 1.527 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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -111.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.915419 (E_RNA) where: Base-Base interactions energy: -31.942 where: short stacking energy: -33.342 Base-Backbone interact. energy: -0.496 local terms energy: -79.477998 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: 6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -350.826642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.826642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.826642 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.100 local terms energy: -131.573702 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -360.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.434580 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -105.498 Base-Backbone interact. energy: -0.605 local terms energy: -134.659329 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -370.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.027647 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.146 local terms energy: -133.477925 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -303.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336733 (E_RNA) where: Base-Base interactions energy: -182.916 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.280 local terms energy: -120.141001 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -329.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.363194 (E_RNA) where: Base-Base interactions energy: -205.552 where: short stacking energy: -95.577 Base-Backbone interact. energy: -1.238 local terms energy: -122.573598 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -292.699495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.699495 (E_RNA) where: Base-Base interactions energy: -173.712 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.197 local terms energy: -118.790254 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -21.174 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -292.849131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.849131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.849131 (E_RNA) where: Base-Base interactions energy: -180.291 where: short stacking energy: -75.534 Base-Backbone interact. energy: -0.285 local terms energy: -112.272972 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -19.477 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -132.034235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.034235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.034235 (E_RNA) where: Base-Base interactions energy: -41.394 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.182 local terms energy: -90.457401 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -13.998 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -121.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.234405 (E_RNA) where: Base-Base interactions energy: -43.522 where: short stacking energy: -41.421 Base-Backbone interact. energy: 2.012 local terms energy: -79.724094 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -128.345924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.345924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.345924 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -28.267 Base-Backbone interact. energy: 4.921 local terms energy: -86.979965 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -371.315201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.315201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.315201 (E_RNA) where: Base-Base interactions energy: -231.568 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.151 local terms energy: -139.595672 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -352.302105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.302105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.302105 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.776 local terms energy: -117.922235 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -343.892273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.892273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.892273 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -94.517 Base-Backbone interact. energy: 1.769 local terms energy: -124.767573 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -332.623395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.623395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.623395 (E_RNA) where: Base-Base interactions energy: -207.869 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.258 local terms energy: -124.495999 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -29.448 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: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -338.143402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.143402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.143402 (E_RNA) where: Base-Base interactions energy: -213.743 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.366 local terms energy: -124.035109 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -286.923281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923281 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.970 local terms energy: -109.608600 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -296.289355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.289355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.289355 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.086 local terms energy: -111.382030 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -159.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.786106 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.077 local terms energy: -78.735190 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -125.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524469 (E_RNA) where: Base-Base interactions energy: -39.083 where: short stacking energy: -26.739 Base-Backbone interact. energy: 1.344 local terms energy: -87.786277 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -111.286576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.286576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.286576 (E_RNA) where: Base-Base interactions energy: -23.031 where: short stacking energy: -23.031 Base-Backbone interact. energy: 0.480 local terms energy: -88.735618 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -371.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.800372 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.216 local terms energy: -136.073228 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -351.020102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.020102 (E_RNA) where: Base-Base interactions energy: -223.168 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.343 local terms energy: -127.508645 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -32.921 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -333.005860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.005860 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.189 local terms energy: -127.684151 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -341.604583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.604583 (E_RNA) where: Base-Base interactions energy: -220.117 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.257 local terms energy: -121.230478 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -315.039770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.039770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.039770 (E_RNA) where: Base-Base interactions energy: -199.027 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.040 local terms energy: -115.973561 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.846 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -296.396731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.396731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.396731 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.232 local terms energy: -116.365415 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -282.275438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.275438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.275438 (E_RNA) where: Base-Base interactions energy: -168.698 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.908 local terms energy: -112.669445 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -126.500994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500994 (E_RNA) where: Base-Base interactions energy: -45.515 where: short stacking energy: -32.684 Base-Backbone interact. energy: 0.703 local terms energy: -81.688369 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -8.843 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -139.284014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.284014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.284014 (E_RNA) where: Base-Base interactions energy: -57.828 where: short stacking energy: -34.123 Base-Backbone interact. energy: -1.307 local terms energy: -80.148912 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -0.682 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -117.210944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.210944 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.391 local terms energy: -80.671822 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 3.241 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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -373.209434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.209434 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -98.680 Base-Backbone interact. energy: 0.565 local terms energy: -131.914257 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -31.497 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -374.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294303 (E_RNA) where: Base-Base interactions energy: -248.925 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.072 local terms energy: -125.297221 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -367.727190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.727190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.727190 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.669 local terms energy: -125.144078 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -32.950 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -321.669065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.669065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.669065 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.177 local terms energy: -126.417004 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -27.905 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -299.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.898026 (E_RNA) where: Base-Base interactions energy: -173.092 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.506 local terms energy: -126.300400 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -322.606799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.606799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.606799 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.071 local terms energy: -121.773545 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -35.697 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -278.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156933 (E_RNA) where: Base-Base interactions energy: -165.096 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.233 local terms energy: -112.827447 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -116.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.371697 (E_RNA) where: Base-Base interactions energy: -33.670 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.705 local terms energy: -81.996819 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -6.844 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -121.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929665 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.161 local terms energy: -87.425667 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -108.992407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.992407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.992407 (E_RNA) where: Base-Base interactions energy: -37.403 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.414 local terms energy: -71.175853 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -4.801 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -385.849018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849018 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -95.788 Base-Backbone interact. energy: -0.876 local terms energy: -130.604166 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -35.869 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -383.564635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564635 (E_RNA) where: Base-Base interactions energy: -252.492 where: short stacking energy: -92.582 Base-Backbone interact. energy: 0.300 local terms energy: -131.372419 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -328.259510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.259510 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -80.535 Base-Backbone interact. energy: 2.247 local terms energy: -121.794670 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.795 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -304.797737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.797737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.797737 (E_RNA) where: Base-Base interactions energy: -185.373 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.182 local terms energy: -119.242980 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -307.113144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.113144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.113144 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.196 local terms energy: -126.011182 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -28.207 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -300.538565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.538565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.538565 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.097 local terms energy: -121.207867 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -277.581227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.581227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.581227 (E_RNA) where: Base-Base interactions energy: -175.293 where: short stacking energy: -78.415 Base-Backbone interact. energy: 0.392 local terms energy: -102.680110 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -11.938 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -115.740421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.740421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.740421 (E_RNA) where: Base-Base interactions energy: -39.377 where: short stacking energy: -36.839 Base-Backbone interact. energy: 1.044 local terms energy: -77.407843 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -124.494229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.494229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.494229 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.274 local terms energy: -85.579951 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.753 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -114.663561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.663561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.663561 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.181 local terms energy: -75.269496 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -10.552 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -393.930690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.930690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.930690 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.147 local terms energy: -136.026056 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -30.790 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -378.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632114 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.548 local terms energy: -133.662222 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.480 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -320.753810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.753810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753810 (E_RNA) where: Base-Base interactions energy: -196.618 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.033 local terms energy: -124.102507 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -342.494016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.494016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.494016 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.290 local terms energy: -116.663058 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -323.784344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.784344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.784344 (E_RNA) where: Base-Base interactions energy: -206.208 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.197 local terms energy: -117.379770 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -299.902949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.902949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.902949 (E_RNA) where: Base-Base interactions energy: -182.684 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.665 local terms energy: -116.553916 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -295.858954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.858954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.858954 (E_RNA) where: Base-Base interactions energy: -188.969 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.806 local terms energy: -106.084246 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -19.972 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -130.898624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.898624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898624 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.086 local terms energy: -90.479599 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -116.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.848004 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.071 local terms energy: -72.851732 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: 2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -115.588299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.588299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.588299 (E_RNA) where: Base-Base interactions energy: -48.839 where: short stacking energy: -38.173 Base-Backbone interact. energy: 0.426 local terms energy: -67.174965 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -387.350740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350740 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.446 local terms energy: -130.161686 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -30.514 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -375.905693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905693 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.466 local terms energy: -129.739757 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -322.849615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.849615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849615 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.996 local terms energy: -121.946660 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -351.934250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.934250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.934250 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.150 local terms energy: -117.483777 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -354.517803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.517803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.517803 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -103.421 Base-Backbone interact. energy: -0.195 local terms energy: -118.569650 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -35.811 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -286.131706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.131706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.131706 (E_RNA) where: Base-Base interactions energy: -161.117 where: short stacking energy: -72.967 Base-Backbone interact. energy: 0.069 local terms energy: -125.083311 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -23.979 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -293.449024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.449024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449024 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.690 local terms energy: -111.555159 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -125.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.794312 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -29.439 Base-Backbone interact. energy: -1.340 local terms energy: -70.346445 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 6.607 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -117.640638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.640638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.640638 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.485 local terms energy: -82.796514 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -115.084794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084794 (E_RNA) where: Base-Base interactions energy: -21.233 where: short stacking energy: -16.664 Base-Backbone interact. energy: -0.615 local terms energy: -93.237157 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: 0.747 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -375.911476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911476 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -101.662 Base-Backbone interact. energy: 0.057 local terms energy: -139.321078 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -376.878826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878826 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -99.473 Base-Backbone interact. energy: -2.170 local terms energy: -113.717277 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -26.273 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -363.396529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.396529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396529 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -102.348 Base-Backbone interact. energy: -1.388 local terms energy: -119.296025 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -32.138 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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -313.152382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.152382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.152382 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.167 local terms energy: -114.564837 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -27.754 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -336.551462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.551462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.551462 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.068 local terms energy: -127.058953 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.650 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: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -288.819755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.819755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819755 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.074 local terms energy: -114.347691 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -290.687589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.687589 (E_RNA) where: Base-Base interactions energy: -176.487 where: short stacking energy: -81.145 Base-Backbone interact. energy: -0.253 local terms energy: -113.947272 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -133.253930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.253930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.253930 (E_RNA) where: Base-Base interactions energy: -62.903 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.527 local terms energy: -69.824861 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -134.479614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.479614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.479614 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.371 local terms energy: -80.673982 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.236487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.236487 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -27.285 Base-Backbone interact. energy: -0.326 local terms energy: -68.716173 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -369.926700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.926700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.926700 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.077 local terms energy: -126.872435 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -30.928 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -366.741888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.741888 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.558 local terms energy: -126.826310 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -372.996421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.996421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996421 (E_RNA) where: Base-Base interactions energy: -246.505 where: short stacking energy: -80.570 Base-Backbone interact. energy: 1.505 local terms energy: -127.996083 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -312.214317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.214317 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.035 local terms energy: -122.221525 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -307.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106105 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.142 local terms energy: -117.852735 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -21.901 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -297.918146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.918146 (E_RNA) where: Base-Base interactions energy: -172.873 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.202 local terms energy: -124.842914 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -23.845 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -289.110218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.110218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110218 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.247 local terms energy: -108.046625 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -125.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.397648 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -42.787 Base-Backbone interact. energy: 1.804 local terms energy: -81.604161 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -124.034740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.034740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.034740 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.358 local terms energy: -87.974669 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -113.133008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.133008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.133008 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.283 local terms energy: -74.262890 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -10.267 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -359.487190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.487190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487190 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.771 local terms energy: -125.960528 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -27.990 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -356.417223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.417223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.417223 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -99.570 Base-Backbone interact. energy: -1.691 local terms energy: -126.294301 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -380.089042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.089042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.089042 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.338 local terms energy: -125.177519 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -294.934801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.934801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934801 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.845 local terms energy: -116.730940 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -288.296297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.296297 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.560 local terms energy: -113.548656 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -294.134177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134177 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -80.328 Base-Backbone interact. energy: -1.746 local terms energy: -117.989951 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -24.865 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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -276.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740374 (E_RNA) where: Base-Base interactions energy: -168.559 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.449 local terms energy: -107.732298 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -144.072029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.072029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.072029 (E_RNA) where: Base-Base interactions energy: -52.364 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.356 local terms energy: -91.352351 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -117.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.183384 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.200 local terms energy: -78.339727 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -117.133222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.133222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.133222 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.072 local terms energy: -76.570063 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -3.150 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -364.611985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611985 (E_RNA) where: Base-Base interactions energy: -240.786 where: short stacking energy: -104.915 Base-Backbone interact. energy: -1.415 local terms energy: -122.411121 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -383.064520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.064520 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.483 local terms energy: -121.750806 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.273 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: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -344.710704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.710704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710704 (E_RNA) where: Base-Base interactions energy: -222.834 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.149 local terms energy: -121.727569 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -309.090920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090920 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.390 local terms energy: -109.497133 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -307.692136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.692136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.692136 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -88.863 Base-Backbone interact. energy: -0.221 local terms energy: -107.801645 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -28.991 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: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -291.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.798394 (E_RNA) where: Base-Base interactions energy: -183.746 where: short stacking energy: -77.771 Base-Backbone interact. energy: -0.042 local terms energy: -108.009976 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -271.062206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.062206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.062206 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.152 local terms energy: -105.767553 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -200.476222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.476222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.476222 (E_RNA) where: Base-Base interactions energy: -106.554 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.282 local terms energy: -93.639343 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -120.154991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.154991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.154991 (E_RNA) where: Base-Base interactions energy: -38.170 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.334 local terms energy: -81.651106 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -109.465282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.465282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.465282 (E_RNA) where: Base-Base interactions energy: -28.348 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.800 local terms energy: -80.317019 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: 3.257 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -389.560790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560790 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -99.305 Base-Backbone interact. energy: 0.125 local terms energy: -124.887056 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.463 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -354.210746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.210746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.210746 (E_RNA) where: Base-Base interactions energy: -233.616 where: short stacking energy: -100.793 Base-Backbone interact. energy: 0.711 local terms energy: -121.305711 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -349.790463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.790463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.790463 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -98.216 Base-Backbone interact. energy: 0.668 local terms energy: -124.357591 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.552 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -319.608425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.608425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.608425 (E_RNA) where: Base-Base interactions energy: -204.219 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.204 local terms energy: -115.185117 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -23.729 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -302.101183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.101183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.101183 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.735 local terms energy: -111.186369 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.491 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -290.457425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.457425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.457425 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.201 local terms energy: -115.622036 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.782 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -278.428360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.428360 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.161 local terms energy: -100.804941 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -138.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.877563 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.649 local terms energy: -87.145128 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -115.377040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.377040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.377040 (E_RNA) where: Base-Base interactions energy: -38.014 where: short stacking energy: -25.089 Base-Backbone interact. energy: 1.658 local terms energy: -79.021001 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -8.989 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -121.277224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.277224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.277224 (E_RNA) where: Base-Base interactions energy: -45.329 where: short stacking energy: -20.245 Base-Backbone interact. energy: -2.219 local terms energy: -73.729572 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: 7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -393.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880254 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.129 local terms energy: -130.319719 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -28.714 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -385.015180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.015180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.015180 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -101.960 Base-Backbone interact. energy: 5.629 local terms energy: -138.077728 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -366.146430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.146430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.146430 (E_RNA) where: Base-Base interactions energy: -230.863 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.179 local terms energy: -135.104486 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.099 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: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -320.782570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.782570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.782570 (E_RNA) where: Base-Base interactions energy: -202.612 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.088 local terms energy: -118.082123 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -291.230003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.230003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230003 (E_RNA) where: Base-Base interactions energy: -185.325 where: short stacking energy: -87.632 Base-Backbone interact. energy: 0.629 local terms energy: -106.533559 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -291.021650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.021650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.021650 (E_RNA) where: Base-Base interactions energy: -176.793 where: short stacking energy: -90.700 Base-Backbone interact. energy: 0.212 local terms energy: -114.440440 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.214 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -306.089494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.089494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.089494 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.138 local terms energy: -113.915016 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -23.962 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -124.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.313298 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -33.142 Base-Backbone interact. energy: 1.777 local terms energy: -85.310922 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -132.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.817669 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -39.674 Base-Backbone interact. energy: 0.126 local terms energy: -82.550124 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -111.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.502316 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.692 local terms energy: -65.589988 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: 2.337 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: 472 Temperature: 0.900000 Total energy: -386.594928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594928 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -110.556 Base-Backbone interact. energy: 0.641 local terms energy: -125.167543 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -13.990 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -385.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572630 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.309 local terms energy: -122.922598 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -329.710188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.710188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710188 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.560 local terms energy: -107.057808 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -20.319 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -344.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.697149 (E_RNA) where: Base-Base interactions energy: -223.815 where: short stacking energy: -94.692 Base-Backbone interact. energy: -1.364 local terms energy: -119.518434 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -294.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.143036 (E_RNA) where: Base-Base interactions energy: -178.647 where: short stacking energy: -74.342 Base-Backbone interact. energy: -1.136 local terms energy: -114.359369 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -284.844814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.844814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.844814 (E_RNA) where: Base-Base interactions energy: -169.092 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.495 local terms energy: -115.258409 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -288.688074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.688074 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -74.531 Base-Backbone interact. energy: 0.647 local terms energy: -105.296881 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -127.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.355593 (E_RNA) where: Base-Base interactions energy: -32.668 where: short stacking energy: -31.025 Base-Backbone interact. energy: 2.710 local terms energy: -97.397101 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -3.924 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -116.380280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.380280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.380280 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.433 local terms energy: -71.147912 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -121.047184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.047184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.047184 (E_RNA) where: Base-Base interactions energy: -32.993 where: short stacking energy: -20.883 Base-Backbone interact. energy: -0.378 local terms energy: -87.675624 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -373.069118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.069118 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -106.958 Base-Backbone interact. energy: -1.280 local terms energy: -134.195100 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -36.008 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -386.663985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.663985 (E_RNA) where: Base-Base interactions energy: -265.180 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.541 local terms energy: -120.942284 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -329.247628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.247628 (E_RNA) where: Base-Base interactions energy: -195.944 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.155 local terms energy: -133.148335 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -313.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.936368 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.096 local terms energy: -122.123422 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -308.754066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754066 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -76.050 Base-Backbone interact. energy: -1.441 local terms energy: -109.364340 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -25.218 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: 473 Temperature: 1.150000 Total energy: -290.392766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392766 (E_RNA) where: Base-Base interactions energy: -177.834 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.216 local terms energy: -112.342797 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -287.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.574344 (E_RNA) where: Base-Base interactions energy: -179.706 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.100 local terms energy: -107.768039 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -122.486576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486576 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -23.568 Base-Backbone interact. energy: -1.175 local terms energy: -77.816258 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 5.447 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -125.066613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.066613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.066613 (E_RNA) where: Base-Base interactions energy: -43.805 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.634 local terms energy: -80.628563 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 3.408 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -112.755248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.755248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.755248 (E_RNA) where: Base-Base interactions energy: -41.784 where: short stacking energy: -37.620 Base-Backbone interact. energy: 1.464 local terms energy: -72.435277 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -404.523559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.523559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.523559 (E_RNA) where: Base-Base interactions energy: -281.434 where: short stacking energy: -94.822 Base-Backbone interact. energy: 0.754 local terms energy: -123.843741 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -30.249 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -369.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841018 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.321 local terms energy: -134.281066 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -342.007641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007641 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -96.167 Base-Backbone interact. energy: 0.069 local terms energy: -129.111719 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -326.050337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.050337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.050337 (E_RNA) where: Base-Base interactions energy: -200.291 where: short stacking energy: -96.030 Base-Backbone interact. energy: -0.055 local terms energy: -125.704574 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -300.277613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.277613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.277613 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -78.697 Base-Backbone interact. energy: 0.773 local terms energy: -98.185288 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -290.777763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.777763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.777763 (E_RNA) where: Base-Base interactions energy: -178.348 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.228 local terms energy: -112.201778 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -29.181 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -281.143211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.143211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.143211 (E_RNA) where: Base-Base interactions energy: -172.483 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.057 local terms energy: -108.602996 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -142.086681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.086681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.086681 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -22.159 Base-Backbone interact. energy: 1.345 local terms energy: -86.844840 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -122.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583289 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -25.322 Base-Backbone interact. energy: -0.586 local terms energy: -89.840974 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -116.653349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.653349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.653349 (E_RNA) where: Base-Base interactions energy: -45.563 where: short stacking energy: -32.773 Base-Backbone interact. energy: 1.029 local terms energy: -72.119450 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -403.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.263585 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.203 local terms energy: -126.848607 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -14.419 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -345.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.487637 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.412 local terms energy: -136.932333 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -362.523396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.523396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.523396 (E_RNA) where: Base-Base interactions energy: -224.915 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.612 local terms energy: -136.996524 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -319.516660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.516660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516660 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -100.640 Base-Backbone interact. energy: 1.007 local terms energy: -123.356204 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -320.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522666 (E_RNA) where: Base-Base interactions energy: -195.226 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.120 local terms energy: -125.177015 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -300.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457517 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.247 local terms energy: -112.252248 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -23.508 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -278.095902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.095902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.095902 (E_RNA) where: Base-Base interactions energy: -168.809 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.363 local terms energy: -108.924249 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -18.967 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -127.351805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.351805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.351805 (E_RNA) where: Base-Base interactions energy: -40.975 where: short stacking energy: -39.714 Base-Backbone interact. energy: 0.742 local terms energy: -87.118564 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -121.754331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.754331 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.073 local terms energy: -69.128432 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -118.696166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.696166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.696166 (E_RNA) where: Base-Base interactions energy: -42.122 where: short stacking energy: -33.110 Base-Backbone interact. energy: 0.590 local terms energy: -77.164141 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -398.153509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.153509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.153509 (E_RNA) where: Base-Base interactions energy: -277.528 where: short stacking energy: -93.862 Base-Backbone interact. energy: -1.391 local terms energy: -119.234692 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -30.254 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -326.382854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.382854 (E_RNA) where: Base-Base interactions energy: -198.085 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.461 local terms energy: -127.836724 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -25.907 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -350.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385911 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -93.334 Base-Backbone interact. energy: -0.208 local terms energy: -125.557687 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -32.156 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -332.850806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.850806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.850806 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -94.171 Base-Backbone interact. energy: 0.045 local terms energy: -121.440046 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -307.400274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.400274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.400274 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -84.418 Base-Backbone interact. energy: -0.086 local terms energy: -124.770142 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -27.629 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -292.797022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.797022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.797022 (E_RNA) where: Base-Base interactions energy: -168.026 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.277 local terms energy: -124.494563 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -271.250266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.250266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.250266 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.075 local terms energy: -100.910335 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -126.197397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197397 (E_RNA) where: Base-Base interactions energy: -55.452 where: short stacking energy: -43.906 Base-Backbone interact. energy: 0.385 local terms energy: -71.131057 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: 1.208 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: 476 Temperature: 1.300000 Total energy: -114.589242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.589242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.589242 (E_RNA) where: Base-Base interactions energy: -34.662 where: short stacking energy: -25.602 Base-Backbone interact. energy: -0.329 local terms energy: -79.598032 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: 3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -115.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.507904 (E_RNA) where: Base-Base interactions energy: -47.567 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.651 local terms energy: -67.290526 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -4.127 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -396.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858991 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.619 local terms energy: -129.799086 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -364.848833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.848833 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.658 local terms energy: -120.381680 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.923 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -334.210617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210617 (E_RNA) where: Base-Base interactions energy: -208.563 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.927 local terms energy: -124.721164 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -27.529 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -304.946923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.946923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.946923 (E_RNA) where: Base-Base interactions energy: -191.754 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.202 local terms energy: -112.990762 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -301.872808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872808 (E_RNA) where: Base-Base interactions energy: -182.780 where: short stacking energy: -86.534 Base-Backbone interact. energy: 0.355 local terms energy: -119.447004 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -300.358207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358207 (E_RNA) where: Base-Base interactions energy: -186.275 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.453 local terms energy: -113.630446 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -282.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517783 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -67.825 Base-Backbone interact. energy: 1.013 local terms energy: -108.260565 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -131.977679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.977679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.977679 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -20.377 Base-Backbone interact. energy: -0.740 local terms energy: -79.698788 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -2.674 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -128.019961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.019961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.019961 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -23.674 Base-Backbone interact. energy: 0.353 local terms energy: -83.082610 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -1.279 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.212190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.212190 (E_RNA) where: Base-Base interactions energy: -30.054 where: short stacking energy: -22.164 Base-Backbone interact. energy: -2.436 local terms energy: -79.721719 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -401.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.173222 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -103.956 Base-Backbone interact. energy: -0.307 local terms energy: -127.717128 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -27.195 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: 478 Temperature: 0.950000 Total energy: -378.691944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.691944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.691944 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -102.424 Base-Backbone interact. energy: -2.668 local terms energy: -137.440565 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -331.784617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.784617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.784617 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -83.193 Base-Backbone interact. energy: -1.229 local terms energy: -132.752458 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -313.085341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.085341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.085341 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -78.130 Base-Backbone interact. energy: -1.622 local terms energy: -120.959712 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -305.347757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.347757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.347757 (E_RNA) where: Base-Base interactions energy: -190.193 where: short stacking energy: -90.812 Base-Backbone interact. energy: -1.276 local terms energy: -113.878574 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -297.229786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229786 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.411 local terms energy: -110.052707 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -274.860076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.860076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.860076 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.107 local terms energy: -99.388516 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -124.755410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755410 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.516 local terms energy: -76.647953 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: 0.388 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -118.814242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.814242 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -21.951 Base-Backbone interact. energy: 1.557 local terms energy: -89.194103 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -117.330172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.330172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.330172 (E_RNA) where: Base-Base interactions energy: -48.910 where: short stacking energy: -34.199 Base-Backbone interact. energy: 0.540 local terms energy: -68.959610 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 3.951 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -399.077016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.077016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077016 (E_RNA) where: Base-Base interactions energy: -273.818 where: short stacking energy: -99.102 Base-Backbone interact. energy: 0.291 local terms energy: -125.550188 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -394.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.005390 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -103.375 Base-Backbone interact. energy: -0.335 local terms energy: -128.412947 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -339.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.485288 (E_RNA) where: Base-Base interactions energy: -209.784 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.507 local terms energy: -129.194301 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -310.183355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.183355 (E_RNA) where: Base-Base interactions energy: -187.596 where: short stacking energy: -89.135 Base-Backbone interact. energy: 0.860 local terms energy: -123.448282 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -297.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.710582 (E_RNA) where: Base-Base interactions energy: -183.425 where: short stacking energy: -80.670 Base-Backbone interact. energy: 0.468 local terms energy: -114.753009 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -30.042 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -303.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.120069 (E_RNA) where: Base-Base interactions energy: -187.058 where: short stacking energy: -83.468 Base-Backbone interact. energy: -0.411 local terms energy: -115.650931 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -22.622 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -285.795654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.795654 (E_RNA) where: Base-Base interactions energy: -173.401 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.351 local terms energy: -112.043304 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -122.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.754296 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.503 local terms energy: -87.268413 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -119.288303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288303 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -34.728 Base-Backbone interact. energy: 0.360 local terms energy: -83.749959 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: 0.491 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -129.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.842131 (E_RNA) where: Base-Base interactions energy: -41.250 where: short stacking energy: -33.841 Base-Backbone interact. energy: -1.916 local terms energy: -86.676359 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -4.654 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -408.878653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.878653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.878653 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -119.435 Base-Backbone interact. energy: 1.037 local terms energy: -135.448477 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -391.075927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.075927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.075927 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.388 local terms energy: -125.193816 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -318.820778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.820778 (E_RNA) where: Base-Base interactions energy: -194.005 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.291 local terms energy: -124.524581 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -27.245 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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -309.447928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.447928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.447928 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -89.231 Base-Backbone interact. energy: 0.944 local terms energy: -122.684252 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.973 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -299.405335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.405335 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -85.904 Base-Backbone interact. energy: 0.705 local terms energy: -114.320146 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -293.143210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.143210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.143210 (E_RNA) where: Base-Base interactions energy: -183.184 where: short stacking energy: -89.207 Base-Backbone interact. energy: -0.424 local terms energy: -109.535619 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -24.083 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -279.750484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.750484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.750484 (E_RNA) where: Base-Base interactions energy: -179.212 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.189 local terms energy: -100.349124 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -139.267718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267718 (E_RNA) where: Base-Base interactions energy: -50.124 where: short stacking energy: -41.289 Base-Backbone interact. energy: -1.314 local terms energy: -87.829270 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.167 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -128.304292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.304292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.304292 (E_RNA) where: Base-Base interactions energy: -35.983 where: short stacking energy: -22.979 Base-Backbone interact. energy: -0.474 local terms energy: -91.847245 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -109.104464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.104464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.104464 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.457 local terms energy: -71.704268 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -406.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.211122 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.772 local terms energy: -138.858241 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -388.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.524475 (E_RNA) where: Base-Base interactions energy: -259.572 where: short stacking energy: -91.420 Base-Backbone interact. energy: 2.447 local terms energy: -131.399353 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -317.455053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.455053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.455053 (E_RNA) where: Base-Base interactions energy: -195.980 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.093 local terms energy: -121.382226 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -31.351 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -316.460721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.460721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.460721 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.165 local terms energy: -115.271321 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -299.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.730225 (E_RNA) where: Base-Base interactions energy: -178.422 where: short stacking energy: -88.380 Base-Backbone interact. energy: 0.472 local terms energy: -121.780490 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -27.467 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -285.141993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.141993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.141993 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -71.984 Base-Backbone interact. energy: -1.172 local terms energy: -116.813445 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -294.849813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849813 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.511 local terms energy: -108.799288 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -135.366547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.366547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.366547 (E_RNA) where: Base-Base interactions energy: -60.801 where: short stacking energy: -25.003 Base-Backbone interact. energy: -1.614 local terms energy: -72.951832 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -116.989819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.989819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.989819 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -26.959 Base-Backbone interact. energy: 0.846 local terms energy: -64.101429 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: 11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -111.311912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.311912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.311912 (E_RNA) where: Base-Base interactions energy: -32.782 where: short stacking energy: -31.769 Base-Backbone interact. energy: -0.442 local terms energy: -78.088616 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -404.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.462753 (E_RNA) where: Base-Base interactions energy: -284.584 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.648 local terms energy: -119.231093 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -28.993 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -381.405042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.405042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.405042 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.850 local terms energy: -131.276429 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -316.592363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.592363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.592363 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -93.968 Base-Backbone interact. energy: -0.294 local terms energy: -127.518175 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -308.380491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.380491 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -92.545 Base-Backbone interact. energy: 0.425 local terms energy: -116.746012 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -306.553839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.553839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.553839 (E_RNA) where: Base-Base interactions energy: -181.582 where: short stacking energy: -83.914 Base-Backbone interact. energy: 1.227 local terms energy: -126.199319 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -299.507160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507160 (E_RNA) where: Base-Base interactions energy: -181.524 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.119 local terms energy: -117.863886 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -277.151288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151288 (E_RNA) where: Base-Base interactions energy: -173.934 where: short stacking energy: -64.484 Base-Backbone interact. energy: 0.140 local terms energy: -103.356842 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.228 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -165.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.277840 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -40.718 Base-Backbone interact. energy: -0.751 local terms energy: -73.769332 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -136.450101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450101 (E_RNA) where: Base-Base interactions energy: -53.241 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.256 local terms energy: -82.952614 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -116.885457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885457 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -39.810 Base-Backbone interact. energy: 1.364 local terms energy: -65.445617 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: 4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -408.063698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.063698 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -111.060 Base-Backbone interact. energy: -0.313 local terms energy: -137.681215 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -390.585150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.585150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585150 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.002 local terms energy: -115.326303 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -323.020063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.020063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.020063 (E_RNA) where: Base-Base interactions energy: -213.167 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.726 local terms energy: -109.127801 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -320.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918256 (E_RNA) where: Base-Base interactions energy: -198.919 where: short stacking energy: -84.516 Base-Backbone interact. energy: 0.932 local terms energy: -122.931828 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -300.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.684828 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.605 local terms energy: -119.988392 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.904 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -277.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.109835 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -82.865 Base-Backbone interact. energy: 0.119 local terms energy: -105.109842 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -267.890534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890534 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -75.036 Base-Backbone interact. energy: 0.154 local terms energy: -112.204805 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -17.225 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -138.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.793988 (E_RNA) where: Base-Base interactions energy: -55.699 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.580 local terms energy: -82.514757 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -120.860352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.860352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.860352 (E_RNA) where: Base-Base interactions energy: -34.411 where: short stacking energy: -33.899 Base-Backbone interact. energy: -3.041 local terms energy: -83.408542 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -112.051216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.051216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.051216 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -31.842 Base-Backbone interact. energy: 2.945 local terms energy: -82.012549 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -397.372467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372467 (E_RNA) where: Base-Base interactions energy: -279.039 where: short stacking energy: -95.925 Base-Backbone interact. energy: 0.407 local terms energy: -118.741023 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.909 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: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -410.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.331045 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -120.598 Base-Backbone interact. energy: -1.755 local terms energy: -143.211991 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.841 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -318.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477876 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.159 local terms energy: -118.881811 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -298.926521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.926521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.926521 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -79.635 Base-Backbone interact. energy: 0.777 local terms energy: -118.441030 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -305.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.996951 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.390 local terms energy: -111.169483 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -288.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.907940 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.294 local terms energy: -109.704552 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -273.103723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.103723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.103723 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -65.970 Base-Backbone interact. energy: 1.443 local terms energy: -105.909512 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.499 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -136.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.117832 (E_RNA) where: Base-Base interactions energy: -49.641 where: short stacking energy: -43.266 Base-Backbone interact. energy: 0.316 local terms energy: -86.791998 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -127.512400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.512400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512400 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -35.846 Base-Backbone interact. energy: 0.702 local terms energy: -84.293877 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -113.677809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677809 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.528 local terms energy: -78.383511 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: 5.357 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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -398.765081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.765081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765081 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.434 local terms energy: -132.163152 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -30.824 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.214366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214366 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -101.585 Base-Backbone interact. energy: -1.325 local terms energy: -129.058959 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -33.195 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -333.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.915955 (E_RNA) where: Base-Base interactions energy: -202.711 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.017 local terms energy: -131.188424 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -30.205 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -309.264211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.264211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.264211 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.434 local terms energy: -113.407007 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -310.596772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.596772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.596772 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.167 local terms energy: -110.071679 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.668 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -294.173036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.173036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.173036 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -81.120 Base-Backbone interact. energy: -1.023 local terms energy: -109.762236 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -14.580 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -260.238078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.238078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.238078 (E_RNA) where: Base-Base interactions energy: -165.921 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.351 local terms energy: -93.965426 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -19.354 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -129.460756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460756 (E_RNA) where: Base-Base interactions energy: -46.131 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.311 local terms energy: -83.019475 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -131.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.420126 (E_RNA) where: Base-Base interactions energy: -50.257 where: short stacking energy: -27.207 Base-Backbone interact. energy: 0.486 local terms energy: -81.649500 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -117.223669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.223669 (E_RNA) where: Base-Base interactions energy: -44.018 where: short stacking energy: -30.119 Base-Backbone interact. energy: -0.117 local terms energy: -73.089224 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -389.734210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.734210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734210 (E_RNA) where: Base-Base interactions energy: -260.676 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.936 local terms energy: -128.122061 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -385.799382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799382 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.430 local terms energy: -133.412778 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -311.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.866096 (E_RNA) where: Base-Base interactions energy: -188.729 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.030 local terms energy: -123.107061 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.460 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -328.769347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.769347 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -78.838 Base-Backbone interact. energy: 0.435 local terms energy: -118.807694 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -319.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280050 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -90.692 Base-Backbone interact. energy: -2.404 local terms energy: -115.403116 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -24.966 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -281.658354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.658354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658354 (E_RNA) where: Base-Base interactions energy: -174.713 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.844 local terms energy: -106.101265 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -242.279222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.279222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.279222 (E_RNA) where: Base-Base interactions energy: -157.038 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.095 local terms energy: -85.145680 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -145.074002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.074002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.074002 (E_RNA) where: Base-Base interactions energy: -52.832 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.957 local terms energy: -91.285786 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -8.379 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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -118.355829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.355829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.355829 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.918 local terms energy: -75.728474 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -118.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398845 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -35.583 Base-Backbone interact. energy: 0.324 local terms energy: -82.558278 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.450 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: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -396.449012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.449012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449012 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.560 local terms energy: -132.855308 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.949 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -375.683769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.683769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683769 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -80.339 Base-Backbone interact. energy: -2.649 local terms energy: -127.441414 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -22.083 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -318.587120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.587120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587120 (E_RNA) where: Base-Base interactions energy: -197.739 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.268 local terms energy: -120.579940 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.552 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -332.563342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563342 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.140 local terms energy: -121.438376 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -24.026 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -337.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.886844 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.310 local terms energy: -105.591461 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -18.777 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: 487 Temperature: 1.150000 Total energy: -293.893898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.893898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893898 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.237 local terms energy: -110.705158 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -259.016295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.016295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.016295 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.178 local terms energy: -102.572969 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -128.511166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.511166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.511166 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -32.696 Base-Backbone interact. energy: -0.490 local terms energy: -82.303715 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -114.936652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.936652 (E_RNA) where: Base-Base interactions energy: -37.182 where: short stacking energy: -22.075 Base-Backbone interact. energy: 3.369 local terms energy: -81.123684 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -115.155930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155930 (E_RNA) where: Base-Base interactions energy: -40.806 where: short stacking energy: -25.367 Base-Backbone interact. energy: -1.667 local terms energy: -72.682631 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: 3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -401.117234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.117234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.117234 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.963 local terms energy: -125.002138 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -374.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711405 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.215 local terms energy: -134.441414 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -30.936 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -329.541819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541819 (E_RNA) where: Base-Base interactions energy: -214.744 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.751 local terms energy: -114.046669 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -27.138 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: 488 Temperature: 1.050000 Total energy: -320.357013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.357013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.357013 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -77.641 Base-Backbone interact. energy: 0.070 local terms energy: -123.457567 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.026 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: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -312.980209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.980209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.980209 (E_RNA) where: Base-Base interactions energy: -199.503 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.249 local terms energy: -113.228175 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -287.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.757718 (E_RNA) where: Base-Base interactions energy: -166.755 where: short stacking energy: -73.171 Base-Backbone interact. energy: 3.396 local terms energy: -124.399193 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -262.186471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.186471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.186471 (E_RNA) where: Base-Base interactions energy: -156.644 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.105 local terms energy: -105.436803 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -129.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.955371 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -36.042 Base-Backbone interact. energy: -2.187 local terms energy: -85.334047 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -121.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603847 (E_RNA) where: Base-Base interactions energy: -49.470 where: short stacking energy: -26.767 Base-Backbone interact. energy: -0.477 local terms energy: -71.656259 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -1.690 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -102.474775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474775 (E_RNA) where: Base-Base interactions energy: -25.942 where: short stacking energy: -23.683 Base-Backbone interact. energy: -0.251 local terms energy: -76.281105 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -8.909 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -410.797871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.797871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.797871 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -109.622 Base-Backbone interact. energy: 0.237 local terms energy: -136.062260 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -362.754838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754838 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -103.435 Base-Backbone interact. energy: -2.146 local terms energy: -126.529417 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -32.639 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -335.165542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.165542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.165542 (E_RNA) where: Base-Base interactions energy: -210.318 where: short stacking energy: -97.255 Base-Backbone interact. energy: -1.082 local terms energy: -123.766354 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -316.416696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.416696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.416696 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.915 local terms energy: -110.178031 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -302.322241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.322241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.322241 (E_RNA) where: Base-Base interactions energy: -195.747 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.157 local terms energy: -106.417810 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -19.893 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -284.981171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.981171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.981171 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -76.432 Base-Backbone interact. energy: -1.073 local terms energy: -118.610036 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -286.914329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.914329 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.167 local terms energy: -112.573577 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.333 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -124.686153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.686153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.686153 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -25.099 Base-Backbone interact. energy: 0.721 local terms energy: -80.550990 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -1.732 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -110.031424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.031424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.031424 (E_RNA) where: Base-Base interactions energy: -32.805 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.605 local terms energy: -76.620773 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -117.438759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438759 (E_RNA) where: Base-Base interactions energy: -39.395 where: short stacking energy: -37.939 Base-Backbone interact. energy: 1.858 local terms energy: -79.901146 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -411.551856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.551856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.551856 (E_RNA) where: Base-Base interactions energy: -272.510 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.443 local terms energy: -138.598790 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.275 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -362.024380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024380 (E_RNA) where: Base-Base interactions energy: -231.303 where: short stacking energy: -93.605 Base-Backbone interact. energy: -0.104 local terms energy: -130.618070 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -28.798 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -350.461559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.461559 (E_RNA) where: Base-Base interactions energy: -217.807 where: short stacking energy: -95.782 Base-Backbone interact. energy: -1.014 local terms energy: -131.641026 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -338.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.116527 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.490 local terms energy: -119.062903 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -24.017 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -327.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682888 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.175 local terms energy: -111.889714 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -287.479983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.479983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.479983 (E_RNA) where: Base-Base interactions energy: -182.705 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.327 local terms energy: -104.447774 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -280.594539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.594539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594539 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.144 local terms energy: -103.176563 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -125.082558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.082558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.082558 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.616 local terms energy: -77.003748 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.499 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -121.364327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.364327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.364327 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.594 local terms energy: -87.145044 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -4.338 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -117.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564694 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -18.110 Base-Backbone interact. energy: 0.431 local terms energy: -61.693038 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -405.306895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.306895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.306895 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -106.689 Base-Backbone interact. energy: 0.108 local terms energy: -137.975751 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.526 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: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -374.780581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.780581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.780581 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -105.545 Base-Backbone interact. energy: 1.694 local terms energy: -144.783421 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -324.005101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005101 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.842 local terms energy: -125.517915 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -23.460 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -341.050135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.050135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.050135 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -95.967 Base-Backbone interact. energy: 0.829 local terms energy: -115.412095 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -324.254832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.254832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.254832 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -83.449 Base-Backbone interact. energy: 0.336 local terms energy: -111.264952 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -25.022 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -289.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.076260 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.204 local terms energy: -110.714956 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -280.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.558782 (E_RNA) where: Base-Base interactions energy: -166.241 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.217 local terms energy: -114.100474 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -124.811404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.811404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.811404 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -32.983 Base-Backbone interact. energy: 0.166 local terms energy: -88.540232 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -130.403743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.403743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.403743 (E_RNA) where: Base-Base interactions energy: -47.934 where: short stacking energy: -40.947 Base-Backbone interact. energy: 0.408 local terms energy: -82.877813 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -125.855638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.855638 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.131 local terms energy: -87.432617 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -388.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775958 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.234 local terms energy: -132.679317 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -380.855613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855613 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -97.757 Base-Backbone interact. energy: 1.029 local terms energy: -128.974620 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -349.165194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.165194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.165194 (E_RNA) where: Base-Base interactions energy: -227.314 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.164 local terms energy: -121.687148 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -314.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.909049 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.791 local terms energy: -119.182034 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -319.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.189070 (E_RNA) where: Base-Base interactions energy: -191.426 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.137 local terms energy: -127.626709 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -34.832 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -297.676630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.676630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.676630 (E_RNA) where: Base-Base interactions energy: -190.773 where: short stacking energy: -89.077 Base-Backbone interact. energy: -0.310 local terms energy: -106.594416 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -24.979 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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -291.142558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.142558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.142558 (E_RNA) where: Base-Base interactions energy: -189.266 where: short stacking energy: -85.947 Base-Backbone interact. energy: -1.100 local terms energy: -100.776742 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -22.604 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -121.127633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.127633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.127633 (E_RNA) where: Base-Base interactions energy: -24.631 where: short stacking energy: -24.348 Base-Backbone interact. energy: -0.421 local terms energy: -96.074714 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -4.385 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -128.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.791643 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -35.615 Base-Backbone interact. energy: 1.768 local terms energy: -70.716867 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: 4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -108.303925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.303925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.303925 (E_RNA) where: Base-Base interactions energy: -31.891 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.537 local terms energy: -75.874967 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -400.190745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.190745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.190745 (E_RNA) where: Base-Base interactions energy: -272.123 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.088 local terms energy: -127.979519 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -384.256363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256363 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -117.266 Base-Backbone interact. energy: -1.326 local terms energy: -139.755866 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -336.828529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.828529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.828529 (E_RNA) where: Base-Base interactions energy: -211.306 where: short stacking energy: -86.195 Base-Backbone interact. energy: 0.292 local terms energy: -125.813857 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -327.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.787879 (E_RNA) where: Base-Base interactions energy: -207.008 where: short stacking energy: -91.285 Base-Backbone interact. energy: -1.005 local terms energy: -119.774490 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -310.396394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.396394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.396394 (E_RNA) where: Base-Base interactions energy: -183.118 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.298 local terms energy: -127.576338 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.114 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -299.761940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.761940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.761940 (E_RNA) where: Base-Base interactions energy: -182.965 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.135 local terms energy: -116.662113 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -19.815 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: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -285.323152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.323152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.323152 (E_RNA) where: Base-Base interactions energy: -179.551 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.397 local terms energy: -105.375567 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.060 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -121.472730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472730 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -34.012 Base-Backbone interact. energy: 1.630 local terms energy: -89.029413 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -8.979 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -148.397259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.397259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.397259 (E_RNA) where: Base-Base interactions energy: -56.313 where: short stacking energy: -42.287 Base-Backbone interact. energy: 1.006 local terms energy: -93.090827 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -130.321038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.321038 (E_RNA) where: Base-Base interactions energy: -52.053 where: short stacking energy: -39.620 Base-Backbone interact. energy: -1.507 local terms energy: -76.761053 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -403.899988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899988 (E_RNA) where: Base-Base interactions energy: -266.909 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.893 local terms energy: -136.097093 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -33.474 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -378.346863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.346863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.346863 (E_RNA) where: Base-Base interactions energy: -255.006 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.636 local terms energy: -122.705308 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -32.114 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -331.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.657290 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.216 local terms energy: -135.360044 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -31.298 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -319.879526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879526 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.067 local terms energy: -124.354241 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -296.900590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.900590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900590 (E_RNA) where: Base-Base interactions energy: -183.328 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.662 local terms energy: -112.911061 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -305.228167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.228167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228167 (E_RNA) where: Base-Base interactions energy: -195.282 where: short stacking energy: -69.311 Base-Backbone interact. energy: -1.101 local terms energy: -108.845746 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -27.055 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: 494 Temperature: 1.200000 Total energy: -288.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797105 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.015 local terms energy: -116.135898 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -126.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.128690 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -25.673 Base-Backbone interact. energy: -0.672 local terms energy: -86.270313 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -130.898216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.898216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898216 (E_RNA) where: Base-Base interactions energy: -54.431 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.615 local terms energy: -75.852209 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -117.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720916 (E_RNA) where: Base-Base interactions energy: -49.945 where: short stacking energy: -28.564 Base-Backbone interact. energy: 0.697 local terms energy: -68.473179 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -391.948064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948064 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -95.870 Base-Backbone interact. energy: 0.454 local terms energy: -132.522831 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -400.213984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.213984 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.587 local terms energy: -140.664988 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -327.121077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.121077 (E_RNA) where: Base-Base interactions energy: -202.992 where: short stacking energy: -96.063 Base-Backbone interact. energy: -0.191 local terms energy: -123.938502 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -13.605 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -315.960604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.960604 (E_RNA) where: Base-Base interactions energy: -186.264 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.190 local terms energy: -129.506201 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -297.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.320128 (E_RNA) where: Base-Base interactions energy: -180.840 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.339 local terms energy: -116.140769 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -23.032 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -300.133026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.133026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.133026 (E_RNA) where: Base-Base interactions energy: -178.550 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.136 local terms energy: -121.447132 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -285.034185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.034185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.034185 (E_RNA) where: Base-Base interactions energy: -180.453 where: short stacking energy: -79.807 Base-Backbone interact. energy: 0.474 local terms energy: -105.054609 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.317 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -121.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010063 (E_RNA) where: Base-Base interactions energy: -28.214 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.226 local terms energy: -92.570293 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -8.139 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -115.008830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.008830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.008830 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.120 local terms energy: -74.671332 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -10.108 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -108.511635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511635 (E_RNA) where: Base-Base interactions energy: -28.091 where: short stacking energy: -27.375 Base-Backbone interact. energy: 0.527 local terms energy: -80.947406 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.786 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: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -396.908338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908338 (E_RNA) where: Base-Base interactions energy: -264.821 where: short stacking energy: -101.948 Base-Backbone interact. energy: 1.350 local terms energy: -133.437624 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -30.505 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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -375.264482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.264482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.264482 (E_RNA) where: Base-Base interactions energy: -243.968 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.576 local terms energy: -130.720689 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -317.053984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053984 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.005 local terms energy: -126.813416 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -306.588547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.588547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.588547 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.078 local terms energy: -115.585090 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -326.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903855 (E_RNA) where: Base-Base interactions energy: -206.795 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.707 local terms energy: -119.402116 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.354 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -294.034938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.034938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.034938 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.172 local terms energy: -107.070603 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -259.094466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094466 (E_RNA) where: Base-Base interactions energy: -152.682 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.137 local terms energy: -106.275373 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -133.217531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.217531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.217531 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -27.133 Base-Backbone interact. energy: -0.595 local terms energy: -85.830527 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -17.406 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -135.020386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.020386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.020386 (E_RNA) where: Base-Base interactions energy: -56.725 where: short stacking energy: -40.143 Base-Backbone interact. energy: 0.791 local terms energy: -79.086426 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -112.401032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401032 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.160 local terms energy: -65.948331 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -399.763057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763057 (E_RNA) where: Base-Base interactions energy: -265.100 where: short stacking energy: -104.158 Base-Backbone interact. energy: 3.002 local terms energy: -137.665212 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -29.175 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: 497 Temperature: 0.950000 Total energy: -376.469067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.469067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.469067 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -89.459 Base-Backbone interact. energy: -0.507 local terms energy: -126.512966 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -29.078 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -306.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.521111 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -91.272 Base-Backbone interact. energy: 1.012 local terms energy: -118.652025 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -341.562226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.562226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.562226 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.348 local terms energy: -128.855642 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -313.287949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287949 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.090 local terms energy: -107.014021 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -311.164576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.164576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.164576 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -80.168 Base-Backbone interact. energy: 0.826 local terms energy: -113.320994 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -22.477 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -288.842108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.842108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.842108 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.136 local terms energy: -113.268410 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -131.132350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.132350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.132350 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.250 local terms energy: -84.747894 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.726 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -114.100323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.100323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.100323 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -25.024 Base-Backbone interact. energy: -0.343 local terms energy: -89.033445 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -110.210501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.210501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.210501 (E_RNA) where: Base-Base interactions energy: -31.100 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.776 local terms energy: -78.334707 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -400.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420625 (E_RNA) where: Base-Base interactions energy: -273.251 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.009 local terms energy: -127.161193 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -29.139 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -388.832476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832476 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.672 local terms energy: -134.281872 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -360.495851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.495851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.495851 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.156 local terms energy: -130.559652 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -293.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.748740 (E_RNA) where: Base-Base interactions energy: -173.440 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.124 local terms energy: -120.185416 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -302.340062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.340062 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -82.806 Base-Backbone interact. energy: 0.481 local terms energy: -111.716847 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -23.105 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -294.225720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.225720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.225720 (E_RNA) where: Base-Base interactions energy: -181.917 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.595 local terms energy: -111.713741 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -305.056368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056368 (E_RNA) where: Base-Base interactions energy: -175.506 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.550 local terms energy: -129.000517 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -116.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.320571 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.066 local terms energy: -79.278710 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -110.606592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.606592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.606592 (E_RNA) where: Base-Base interactions energy: -24.106 where: short stacking energy: -23.510 Base-Backbone interact. energy: -0.343 local terms energy: -86.157875 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -109.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.488743 (E_RNA) where: Base-Base interactions energy: -26.164 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.485 local terms energy: -82.839193 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -396.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942849 (E_RNA) where: Base-Base interactions energy: -265.735 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.517 local terms energy: -130.690809 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -384.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.170007 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.231 local terms energy: -129.242883 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -354.733267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.733267 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.129 local terms energy: -125.898837 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -14.299 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -336.038016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.038016 (E_RNA) where: Base-Base interactions energy: -219.374 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.456 local terms energy: -117.119896 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -27.723 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: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -303.603339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.603339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.603339 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.212 local terms energy: -113.594746 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -24.224 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -301.414491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.414491 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.009 local terms energy: -116.330954 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -29.555 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -299.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.722401 (E_RNA) where: Base-Base interactions energy: -177.877 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.236 local terms energy: -121.609484 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -24.958 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: 499 Temperature: 1.250000 Total energy: -118.237485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.237485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.237485 (E_RNA) where: Base-Base interactions energy: -34.826 where: short stacking energy: -29.105 Base-Backbone interact. energy: 1.464 local terms energy: -84.875608 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: 9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -142.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.485580 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -39.095 Base-Backbone interact. energy: -1.150 local terms energy: -74.531356 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -6.572 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -111.877364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877364 (E_RNA) where: Base-Base interactions energy: -34.101 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.427 local terms energy: -77.349880 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: 1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -398.413068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.413068 (E_RNA) where: Base-Base interactions energy: -261.833 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.358 local terms energy: -136.222234 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -401.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.920113 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.559 local terms energy: -129.555745 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -34.959 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: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -335.162462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162462 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.330 local terms energy: -119.013778 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -343.061310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.061310 (E_RNA) where: Base-Base interactions energy: -219.717 where: short stacking energy: -88.453 Base-Backbone interact. energy: -1.080 local terms energy: -122.265061 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -30.366 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: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -301.317584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.317584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.317584 (E_RNA) where: Base-Base interactions energy: -189.878 where: short stacking energy: -76.971 Base-Backbone interact. energy: -0.635 local terms energy: -110.803930 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -280.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.410487 (E_RNA) where: Base-Base interactions energy: -173.668 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.316 local terms energy: -106.426418 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -283.022724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.022724 (E_RNA) where: Base-Base interactions energy: -177.145 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.327 local terms energy: -105.551690 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -132.472165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.472165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.472165 (E_RNA) where: Base-Base interactions energy: -35.479 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.205 local terms energy: -96.788347 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -123.552832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.552832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.552832 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.250 local terms energy: -88.526916 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -113.460978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.460978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.460978 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -26.470 Base-Backbone interact. energy: -1.707 local terms energy: -70.501378 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -403.815841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.815841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.815841 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.649 local terms energy: -134.726509 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -405.329277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.329277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.329277 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -103.688 Base-Backbone interact. energy: -2.040 local terms energy: -129.257549 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -337.488269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.488269 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -79.619 Base-Backbone interact. energy: 0.161 local terms energy: -114.633348 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -337.514995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.514995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.514995 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.044 local terms energy: -119.760945 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -293.768644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.768644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.768644 (E_RNA) where: Base-Base interactions energy: -176.724 where: short stacking energy: -79.483 Base-Backbone interact. energy: -1.530 local terms energy: -115.514527 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -24.197 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: 501 Temperature: 1.150000 Total energy: -298.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908423 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.228 local terms energy: -126.887378 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -297.479016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.479016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.479016 (E_RNA) where: Base-Base interactions energy: -189.535 where: short stacking energy: -83.725 Base-Backbone interact. energy: -0.469 local terms energy: -107.475073 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -120.099651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.099651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.099651 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -25.857 Base-Backbone interact. energy: -0.760 local terms energy: -79.758871 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -114.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.625813 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.224 local terms energy: -80.751685 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -117.926072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.926072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.926072 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -27.596 Base-Backbone interact. energy: 1.651 local terms energy: -80.993180 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27702802 moves confirmed later: 32382304 all moves confirmed: 60085106 percent of confirmed moves: 7.510638 current total energy: -346.120940 recalc. total energy: -346.120940 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27475130 moves confirmed later: 32143072 all moves confirmed: 59618202 percent of confirmed moves: 7.452275 current total energy: -334.512769 recalc. total energy: -334.512769 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 29109559 moves confirmed later: 34321328 all moves confirmed: 63430887 percent of confirmed moves: 7.928861 current total energy: -299.086250 recalc. total energy: -299.086250 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 37112624 moves confirmed later: 44757883 all moves confirmed: 81870507 percent of confirmed moves: 10.233813 current total energy: -275.525022 recalc. total energy: -275.525022 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26620604 moves confirmed later: 30961372 all moves confirmed: 57581976 percent of confirmed moves: 7.197747 current total energy: -264.875850 recalc. total energy: -264.875850 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25945598 moves confirmed later: 30123935 all moves confirmed: 56069533 percent of confirmed moves: 7.008692 current total energy: -224.847104 recalc. total energy: -224.847104 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30301702 moves confirmed later: 35749865 all moves confirmed: 66051567 percent of confirmed moves: 8.256446 current total energy: -214.813804 recalc. total energy: -214.813804 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 48673637 moves confirmed later: 59858663 all moves confirmed: 108532300 percent of confirmed moves: 13.566538 current total energy: -45.287719 recalc. total energy: -45.287719 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 48869858 moves confirmed later: 60023103 all moves confirmed: 108892961 percent of confirmed moves: 13.611620 current total energy: -61.717413 recalc. total energy: -61.717413 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 48892557 moves confirmed later: 59983504 all moves confirmed: 108876061 percent of confirmed moves: 13.609508 current total energy: -81.145415 recalc. total energy: -81.145415 out arg RESULTS//1/Nohairpin-afc43cab_01 Time of doing 8000000 iterations: 4163.162 seconds